(3R,5S)-1-(2-methylpropyl)-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase ID: 712039
• Molecular Formular: C24H40N4O2
• Molecular Mass: 416.6
• Monoisotopic Mass: 416.31512654
• SMILES: [C@H]1(C(=O)NCCC2N(CCC2)C)CN(C[C@H](C1)COc1cnc(cc1)C)CC(C)C
• Canonical SMILES: CC(CN1C[C@@H](COc2ccc(nc2)C)C[C@H](C1)C(=O)NCCC1CCCN1C)C
• InChI: InChI=1S/C24H40N4O2/c1-18(2)14-28-15-20(17-30-23-8-7-19(3)26-13-23)12-21(16-28)24(29)25-10-9-22-6-5-11-27(22)4/h7-8,13,18,20-22H,5-6,9-12,14-17H2,1-4H3,(H,25,29)/t20-,21+,22?/m0/s1
• InChIKey: JBJPZUCCBGAGMR-UGGDCYSXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,5S)-1-(2-methylpropyl)-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC Traditional name: (3R,5S)-1-(2-methylpropyl)-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-[2-(1-methylpyrrolidin-2-yl)ethyl]piperidine-3-carboxamide
• Synonyms: (3R,5S)-1-isobutyl-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.749914
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.0689974
• LogD (pH = 7.4): -2.3996265
• Log P: 1.8420933
• Molar Refractivity: 121.7708 cm^3
• Polarizability: 47.827045 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.09
• LOG S: -3.36
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 8