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

• ChemBase编号: 597637
• 分子式: C32H37N3O3
• 平均质量: 511.65448
• 单一同位素质量: 511.28349206
• SMILES: [C@@H]1(C(=O)Nc2cc3c(cc2)CCC3)C[C@H](C(=O)NCc2c(OC)cccc2)CN(C1)CCc1ccccc1
• Canonical SMILES: COc1ccccc1CNC(=O)[C@@H]1CN(CCc2ccccc2)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C32H37N3O3/c1-38-30-13-6-5-10-26(30)20-33-31(36)27-18-28(22-35(21-27)17-16-23-8-3-2-4-9-23)32(37)34-29-15-14-24-11-7-12-25(24)19-29/h2-6,8-10,13-15,19,27-28H,7,11-12,16-18,20-22H2,1H3,(H,33,36)(H,34,37)/t27-,28+/m0/s1
• InChIKey: FEVRLDREKBXKGW-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-[(2-methoxyphenyl)methyl]-1-(2-phenylethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-[(2-methoxyphenyl)methyl]-1-(2-phenylethyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-N'-(2-methoxybenzyl)-1-(2-phenylethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.2517395
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8562825
• LogD (pH = 7.4): 3.1560957
• Log P: 5.2364964
• 摩尔折射率: 152.6227 cm^3
• 极化性: 58.22432 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 6.41
• LOG S: -6.76
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8