(3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-[2-(1-methylpyrrolidin-2-yl)ethyl]-1-(2-phenylethyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 466264
• 分子式: C31H42N4O2
• 平均质量: 502.69078
• 单一同位素质量: 502.3307766
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCC2N(CCC2)C)CN(C1)CCc1ccccc1
• Canonical SMILES: CN1CCCC1CCNC(=O)[C@@H]1CN(CCc2ccccc2)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C31H42N4O2/c1-34-17-6-11-29(34)14-16-32-30(36)26-19-27(22-35(21-26)18-15-23-7-3-2-4-8-23)31(37)33-28-13-12-24-9-5-10-25(24)20-28/h2-4,7-8,12-13,20,26-27,29H,5-6,9-11,14-19,21-22H2,1H3,(H,32,36)(H,33,37)/t26-,27+,29?/m0/s1
• InChIKey: ZAYALHITZNAGFE-ZDCXKQOISA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-[2-(1-methylpyrrolidin-2-yl)ethyl]-1-(2-phenylethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-[2-(1-methylpyrrolidin-2-yl)ethyl]-1-(2-phenylethyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-N'-[2-(1-methyl-2-pyrrolidinyl)ethyl]-1-(2-phenylethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.270133
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.509333
• LogD (pH = 7.4): 0.181204
• Log P: 4.2138634
• 摩尔折射率: 151.6426 cm^3
• 极化性: 57.96528 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 6.05
• LOG S: -5.4
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 9