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

• ChemBase编号: 655656
• 分子式: C31H41N3O4
• 平均质量: 519.67494
• 单一同位素质量: 519.30970681
• SMILES: [C@H]1(C(=O)NC2CCCCC2)C[C@@H](C(=O)Nc2cc3c(cc2)CCC3)CN(C1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C[C@@H](C[C@@H](C1)C(=O)NC1CCCCC1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C31H41N3O4/c1-37-28-14-11-21(15-29(28)38-2)18-34-19-24(30(35)32-26-9-4-3-5-10-26)16-25(20-34)31(36)33-27-13-12-22-7-6-8-23(22)17-27/h11-15,17,24-26H,3-10,16,18-20H2,1-2H3,(H,32,35)(H,33,36)/t24-,25+/m0/s1
• InChIKey: PGJONIOKIZZMOA-LOSJGSFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.234832
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.953114
• LogD (pH = 7.4): 3.6960025
• Log P: 4.8649616
• 摩尔折射率: 150.7325 cm^3
• 极化性: 57.85187 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 6.03
• LOG S: -5.67
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6