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

• ChemBase编号: 533784
• 分子式: C32H37N3O5
• 平均质量: 543.65328
• 单一同位素质量: 543.2733213
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCc2cc(c(cc2)OC)OC)CN(C1)Cc1ccc(cc1)O
• Canonical SMILES: COc1cc(CNC(=O)[C@@H]2CN(Cc3ccc(cc3)O)C[C@@H](C2)C(=O)Nc2ccc3c(c2)CCC3)ccc1OC
• InChI: InChI=1S/C32H37N3O5/c1-39-29-13-8-22(14-30(29)40-2)17-33-31(37)25-15-26(20-35(19-25)18-21-6-11-28(36)12-7-21)32(38)34-27-10-9-23-4-3-5-24(23)16-27/h6-14,16,25-26,36H,3-5,15,17-20H2,1-2H3,(H,33,37)(H,34,38)/t25-,26+/m0/s1
• InChIKey: KKCXALYRSQNEPM-IZZNHLLZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.596073
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.353931
• LogD (pH = 7.4): 2.997784
• Log P: 4.1189756
• 摩尔折射率: 156.3118 cm^3
• 极化性: 59.56878 Å^3
• 极化表面积: 100.13 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: 6
• 质子供体: 3
• Log P: 5.17
• LOG S: -5.14
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 7