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

• ChemBase编号: 355640
• 分子式: C30H39N3O4
• 平均质量: 505.64836
• 单一同位素质量: 505.29405674
• SMILES: [C@H]1(C(=O)NC2CCCC2)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)NC1CCCC1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C30H39N3O4/c1-36-27-13-10-20(14-28(27)37-2)17-33-18-23(29(34)31-25-8-3-4-9-25)15-24(19-33)30(35)32-26-12-11-21-6-5-7-22(21)16-26/h10-14,16,23-25H,3-9,15,17-19H2,1-2H3,(H,31,34)(H,32,35)/t23-,24+/m0/s1
• InChIKey: IXUXHAPUXACTNK-BJKOFHAPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.230311
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5085454
• LogD (pH = 7.4): 3.2514338
• Log P: 4.420393
• 摩尔折射率: 146.1315 cm^3
• 极化性: 56.010376 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: 5.47
• LOG S: -5.57
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6