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

• ChemBase编号: 314631
• 分子式: C27H35N3O5
• 平均质量: 481.5839
• 单一同位素质量: 481.25767124
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCO)CN(C1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: OCCNC(=O)[C@@H]1CN(Cc2ccc(c(c2)OC)OC)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C27H35N3O5/c1-34-24-9-6-18(12-25(24)35-2)15-30-16-21(26(32)28-10-11-31)13-22(17-30)27(33)29-23-8-7-19-4-3-5-20(19)14-23/h6-9,12,14,21-22,31H,3-5,10-11,13,15-17H2,1-2H3,(H,28,32)(H,29,33)/t21-,22+/m0/s1
• InChIKey: DPOMOASPIJLJLZ-FCHUYYIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.19998
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.5574131
• LogD (pH = 7.4): 1.1798842
• Log P: 2.375589
• 摩尔折射率: 136.0106 cm^3
• 极化性: 51.843853 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: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 3.67
• LOG S: -3.02
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 7