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

• ChemBase编号: 491680
• 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)NCc2c(OC)cccc2)CNC1)Nc1cc2c(cc1)CCC2
• Canonical SMILES: COc1ccccc1CNC(=O)[C@@H]1CNC[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C24H29N3O3/c1-30-22-8-3-2-5-18(22)15-26-23(28)19-11-20(14-25-13-19)24(29)27-21-10-9-16-6-4-7-17(16)12-21/h2-3,5,8-10,12,19-20,25H,4,6-7,11,13-15H2,1H3,(H,26,28)(H,27,29)/t19-,20+/m0/s1
• InChIKey: CFKLWVIMNSUJOA-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-[(2-methoxyphenyl)methyl]piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-[(2-methoxyphenyl)methyl]piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-N'-(2-methoxybenzyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.241332
• 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: 45.011616 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: -4.66
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5