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

• ChemBase编号: 592835
• 分子式: C33H39N3O4
• 平均质量: 541.68046
• 单一同位素质量: 541.29405674
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCCc2ccccc2)CN(C1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C[C@H](C[C@H](C1)C(=O)Nc1ccc2c(c1)CCC2)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C33H39N3O4/c1-39-30-14-11-24(17-31(30)40-2)20-36-21-27(32(37)34-16-15-23-7-4-3-5-8-23)18-28(22-36)33(38)35-29-13-12-25-9-6-10-26(25)19-29/h3-5,7-8,11-14,17,19,27-28H,6,9-10,15-16,18,20-22H2,1-2H3,(H,34,37)(H,35,38)/t27-,28+/m0/s1
• InChIKey: YVVGSTRLSMMXEM-WUFINQPMSA-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-phenylethyl)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-phenylethyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-(3,4-dimethoxybenzyl)-N'-(2-phenylethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.2449
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.145823
• LogD (pH = 7.4): 3.88312
• Log P: 5.0788255
• 摩尔折射率: 159.0859 cm^3
• 极化性: 60.811592 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 6.1
• LOG S: -5.7
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8