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

• ChemBase编号: 372607
• 分子式: C31H33N3O5
• 平均质量: 527.61082
• 单一同位素质量: 527.24202117
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCc2cc3c(OCO3)cc2)CN(C1)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CN1C[C@H](C[C@H](C1)C(=O)Nc1ccc2c(c1)CCC2)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H33N3O5/c35-27-9-4-20(5-10-27)16-34-17-24(30(36)32-15-21-6-11-28-29(12-21)39-19-38-28)13-25(18-34)31(37)33-26-8-7-22-2-1-3-23(22)14-26/h4-12,14,24-25,35H,1-3,13,15-19H2,(H,32,36)(H,33,37)/t24-,25+/m0/s1
• InChIKey: BXSLLTJBOPQJEX-LOSJGSFVSA-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-[(4-hydroxyphenyl)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-[(4-hydroxyphenyl)methyl]piperidine-3,5-dicarboxamide
• 别名: (3S,5R)-N-(1,3-benzodioxol-5-ylmethyl)-N'-(2,3-dihydro-1H-inden-5-yl)-1-(4-hydroxybenzyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 9.595494
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.2940165
• LogD (pH = 7.4): 2.9388855
• Log P: 4.058691
• 摩尔折射率: 149.1523 cm^3
• 极化性: 56.99801 Å^3
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 5.07
• LOG S: -4.95
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 7