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

• ChemBase编号: 418713
• 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)NCc2ccc(cc2)C)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)NCc1ccc(cc1)C
• InChI: InChI=1S/C33H39N3O4/c1-22-7-9-23(10-8-22)18-34-32(37)27-16-28(33(38)35-29-13-12-25-5-4-6-26(25)17-29)21-36(20-27)19-24-11-14-30(39-2)31(15-24)40-3/h7-15,17,27-28H,4-6,16,18-21H2,1-3H3,(H,34,37)(H,35,38)/t27-,28+/m0/s1
• InChIKey: QZEVDSSFOUTDDQ-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-[(4-methylphenyl)methyl]piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-1-[(3,4-dimethoxyphenyl)methyl]-N5-[(4-methylphenyl)methyl]piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-1-(3,4-dimethoxybenzyl)-N'-(4-methylbenzyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.229408
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3544738
• LogD (pH = 7.4): 4.087118
• Log P: 5.3035855
• 摩尔折射率: 159.3721 cm^3
• 极化性: 60.731575 Å^3
• 极化表面积: 79.9 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: 5
• 质子供体: 2
• Log P: 6.33
• LOG S: -5.57
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7