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

• ChemBase编号: 347682
• 分子式: C27H35F3N4O2
• 平均质量: 504.5876096
• 单一同位素质量: 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

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.71804
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.163721
• LogD (pH = 7.4): -0.014616097
• Log P: 3.0687416
• 摩尔折射率: 134.0214 cm^3
• 极化性: 51.093616 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.22
• LOG S: -4.32
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 9