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

• ChemBase编号: 557664
• 分子式: C32H38F3N3O2
• 平均质量: 553.6582296
• 单一同位素质量: 553.29161213
• SMILES: [C@H]1(C(=O)NCCC2N(CCC2)C)CN(C[C@H](C1)COc1cc(C(F)(F)F)ccc1)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CN1CCCC1CCNC(=O)[C@@H]1C[C@H](COc2cccc(c2)C(F)(F)F)CN(C1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C32H38F3N3O2/c1-37-15-5-9-29(37)13-14-36-31(39)27-17-24(22-40-30-10-4-8-28(18-30)32(33,34)35)20-38(21-27)19-23-11-12-25-6-2-3-7-26(25)16-23/h2-4,6-8,10-12,16,18,24,27,29H,5,9,13-15,17,19-22H2,1H3,(H,36,39)/t24-,27+,29?/m0/s1
• InChIKey: WRQBVIWRODFOBK-ICFIQPFJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.95222
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3524803
• LogD (pH = 7.4): 1.5368972
• Log P: 5.275891
• 摩尔折射率: 152.6285 cm^3
• 极化性: 59.41284 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 6.89
• LOG S: -6.12
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 9