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

• ChemBase编号: 695317
• 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)NCc2ccc(cc2)OC)CN(C1)CCc1ccccc1
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@@H]1CN(CCc2ccccc2)C[C@@H](C1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C32H37N3O3/c1-38-30-14-10-24(11-15-30)20-33-31(36)27-18-28(22-35(21-27)17-16-23-6-3-2-4-7-23)32(37)34-29-13-12-25-8-5-9-26(25)19-29/h2-4,6-7,10-15,19,27-28H,5,8-9,16-18,20-22H2,1H3,(H,33,36)(H,34,37)/t27-,28+/m0/s1
• InChIKey: JRQRJWOGYPJIOX-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-[(4-methoxyphenyl)methyl]-1-(2-phenylethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-[(4-methoxyphenyl)methyl]-1-(2-phenylethyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-N'-(4-methoxybenzyl)-1-(2-phenylethyl)-3,5-piperidinedicarboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 2
• Log P: 6.41
• LOG S: -6.64
• 极化表面积: 70.67 Å^2

JChem

• 里宾斯基五规则: false
• Acid pKa: 14.251912
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8476429
• LogD (pH = 7.4): 3.1211739
• Log P: 5.2364964
• 摩尔折射率: 152.6227 cm^3
• 极化性: 58.22407 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 9