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

• ChemBase ID: 436502
• Molecular Formular: C29H38F3N3O2
• Molecular Mass: 517.6261296
• Monoisotopic Mass: 517.29161213
• SMILES: [C@H]1(C(=O)NCCC2N(CCC2)C)CN(C[C@H](C1)COc1cc(C(F)(F)F)ccc1)CCc1ccccc1
• Canonical SMILES: CN1CCCC1CCNC(=O)[C@@H]1C[C@H](COc2cccc(c2)C(F)(F)F)CN(C1)CCc1ccccc1
• InChI: InChI=1S/C29H38F3N3O2/c1-34-15-6-10-26(34)12-14-33-28(36)24-17-23(19-35(20-24)16-13-22-7-3-2-4-8-22)21-37-27-11-5-9-25(18-27)29(30,31)32/h2-5,7-9,11,18,23-24,26H,6,10,12-17,19-21H2,1H3,(H,33,36)/t23-,24+,26?/m0/s1
• InChIKey: ONCHINHEOZTJKM-GPTJOGTASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.981692
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1039703
• LogD (pH = 7.4): 0.6964297
• Log P: 4.575075
• Molar Refractivity: 140.9333 cm^3
• Polarizability: 53.723747 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 5.94
• LOG S: -5.82
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 10