ethyl 3-[(2-methylphenyl)methyl]-1-[4-(2-oxopyrrolidin-1-yl)benzoyl]piperidine-3-carboxylate

• ChemBase编号: 332351
• 分子式: C27H32N2O4
• 平均质量: 448.55398
• 单一同位素质量: 448.23620751
• SMILES: C1(CN(C(=O)c2ccc(N3C(=O)CCC3)cc2)CCC1)(C(=O)OCC)Cc1c(C)cccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccc(cc1)N1CCCC1=O)Cc1ccccc1C
• InChI: InChI=1S/C27H32N2O4/c1-3-33-26(32)27(18-22-9-5-4-8-20(22)2)15-7-16-28(19-27)25(31)21-11-13-23(14-12-21)29-17-6-10-24(29)30/h4-5,8-9,11-14H,3,6-7,10,15-19H2,1-2H3
• InChIKey: DHHOPVPDXXPXJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2-methylphenyl)methyl]-1-[4-(2-oxopyrrolidin-1-yl)benzoyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-methylphenyl)methyl]-1-[4-(2-oxopyrrolidin-1-yl)benzoyl]piperidine-3-carboxylate
• 别名: ethyl 3-(2-methylbenzyl)-1-[4-(2-oxo-1-pyrrolidinyl)benzoyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9795458
• LogD (pH = 7.4): 3.979546
• Log P: 3.979546
• 摩尔折射率: 127.7878 cm^3
• 极化性: 48.96173 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.92
• LOG S: -3.88
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5