(3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 326887
• 分子式: C31H43N3O2
• 平均质量: 489.69202
• 单一同位素质量: 489.33552763
• SMILES: [C@H]1(C(=O)NCCC2N(CCC2)C)CN(C[C@H](C1)COc1cc2c(cc1)CCC2)CCc1ccccc1
• Canonical SMILES: CN1CCCC1CCNC(=O)[C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(C1)CCc1ccccc1
• InChI: InChI=1S/C31H43N3O2/c1-33-17-6-11-29(33)14-16-32-31(35)28-19-25(21-34(22-28)18-15-24-7-3-2-4-8-24)23-36-30-13-12-26-9-5-10-27(26)20-30/h2-4,7-8,12-13,20,25,28-29H,5-6,9-11,14-19,21-23H2,1H3,(H,32,35)/t25-,28+,29?/m0/s1
• InChIKey: WVYZRLGAYVHIFB-FFJXNCCFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-1-(2-phenylethyl)piperidine-3-carboxamide
• 别名: (3R,5S)-5-[(2,3-dihydro-1H-inden-5-yloxy)methyl]-N-[2-(1-methyl-2-pyrrolidinyl)ethyl]-1-(2-phenylethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.851961
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9941502
• LogD (pH = 7.4): 0.7613342
• Log P: 4.704912
• 摩尔折射率: 147.8408 cm^3
• 极化性: 57.45918 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 5.83
• LOG S: -5.53
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 10