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

• ChemBase编号: 514753
• 分子式: C33H37N3O6
• 平均质量: 571.66338
• 单一同位素质量: 571.26823592
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCc2cc3c(OCO3)cc2)CN(C1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CN1C[C@H](C[C@H](C1)C(=O)Nc1ccc2c(c1)CCC2)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C33H37N3O6/c1-39-28-10-7-22(13-30(28)40-2)17-36-18-25(32(37)34-16-21-6-11-29-31(12-21)42-20-41-29)14-26(19-36)33(38)35-27-9-8-23-4-3-5-24(23)15-27/h6-13,15,25-26H,3-5,14,16-20H2,1-2H3,(H,34,37)(H,35,38)/t25-,26+/m0/s1
• InChIKey: RVAGRXCSMOBPJS-IZZNHLLZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.173873
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.4699713
• LogD (pH = 7.4): 3.204298
• Log P: 4.413398
• 摩尔折射率: 160.0978 cm^3
• 极化性: 61.435104 Å^3
• 极化表面积: 98.36 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 5.4
• LOG S: -4.6
• 极化表面积: 98.36 Å^2
• 可自由旋转的化学键: 7