(3R,5S)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1-(pyridin-4-ylmethyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide

• ChemBase ID: 347682
• Molecular Formular: C27H35F3N4O2
• Molecular Mass: 504.5876096
• Monoisotopic Mass: 504.27121104
• SMILES: [C@H]1(C(=O)NCCC2N(CCC2)C)CN(C[C@H](C1)COc1cc(C(F)(F)F)ccc1)Cc1ccncc1
• Canonical SMILES: CN1CCCC1CCNC(=O)[C@@H]1C[C@H](COc2cccc(c2)C(F)(F)F)CN(C1)Cc1ccncc1
• InChI: InChI=1S/C27H35F3N4O2/c1-33-13-3-5-24(33)9-12-32-26(35)22-14-21(17-34(18-22)16-20-7-10-31-11-8-20)19-36-25-6-2-4-23(15-25)27(28,29)30/h2,4,6-8,10-11,15,21-22,24H,3,5,9,12-14,16-19H2,1H3,(H,32,35)/t21-,22+,24?/m0/s1
• InChIKey: ZXVUCIVYXJUCPC-JCVDRHSJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1-(pyridin-4-ylmethyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1-(pyridin-4-ylmethyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• Synonyms: (3R,5S)-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]-1-(4-pyridinylmethyl)-5-{[3-(trifluoromethyl)phenoxy]methyl}-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.71804
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.163721
• LogD (pH = 7.4): -0.014616097
• Log P: 3.0687416
• Molar Refractivity: 134.0214 cm^3
• Polarizability: 51.093616 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.22
• LOG S: -4.32
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 9