(3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-[(4-methoxyphenyl)methyl]piperidine-3,5-dicarboxamide

• ChemBase编号: 738030
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)NCc2ccc(cc2)OC)CNC1)Nc1cc2c(cc1)CCC2
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@@H]1CNC[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C24H29N3O3/c1-30-22-9-5-16(6-10-22)13-26-23(28)19-11-20(15-25-14-19)24(29)27-21-8-7-17-3-2-4-18(17)12-21/h5-10,12,19-20,25H,2-4,11,13-15H2,1H3,(H,26,28)(H,27,29)/t19-,20+/m0/s1
• InChIKey: WLBRCCXNOREYJX-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-[(4-methoxyphenyl)methyl]piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-[(4-methoxyphenyl)methyl]piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-N'-(4-methoxybenzyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.2415285
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.19465767
• LogD (pH = 7.4): 1.2815497
• Log P: 2.8403144
• 摩尔折射率: 117.9604 cm^3
• 极化性: 45.01137 Å^3
• 极化表面积: 79.46 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: 4
• 质子供体: 3
• Log P: 3.76
• LOG S: -4.54
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5