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

• ChemBase编号: 514118
• 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)NCc2cc(c(cc2)OC)OC)CN(C1)CCc1ccccc1
• Canonical SMILES: COc1ccc(cc1OC)CNC(=O)[C@@H]1CN(CCc2ccccc2)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C33H39N3O4/c1-39-30-14-11-24(17-31(30)40-2)20-34-32(37)27-18-28(22-36(21-27)16-15-23-7-4-3-5-8-23)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: BPVVOPUPUGWKBI-WUFINQPMSA-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-(2-phenylethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-[(3,4-dimethoxyphenyl)methyl]-1-(2-phenylethyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-N'-(3,4-dimethoxybenzyl)-1-(2-phenylethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.243643
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6918026
• LogD (pH = 7.4): 2.9710863
• Log P: 5.0788255
• 摩尔折射率: 159.0859 cm^3
• 极化性: 60.734673 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: 6.15
• LOG S: -6.61
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8