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

• ChemBase编号: 693841
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)NCCc2ccccc2)CNC1)Nc1cc2c(cc1)CCC2
• Canonical SMILES: O=C([C@@H]1CNC[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2)NCCc1ccccc1
• InChI: InChI=1S/C24H29N3O2/c28-23(26-12-11-17-5-2-1-3-6-17)20-13-21(16-25-15-20)24(29)27-22-10-9-18-7-4-8-19(18)14-22/h1-3,5-6,9-10,14,20-21,25H,4,7-8,11-13,15-16H2,(H,26,28)(H,27,29)/t20-,21+/m0/s1
• InChIKey: CMIZGYSHASDZCF-LEWJYISDSA-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-phenylethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-(2-phenylethyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-N'-(2-phenylethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.265311
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.25167173
• LogD (pH = 7.4): 1.7278745
• Log P: 3.2866468
• 摩尔折射率: 116.2522 cm^3
• 极化性: 44.343063 Å^3
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 4.11
• LOG S: -5.11
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 6