ethyl 4-[(4-methoxyphenyl)methyl]-1-[4-(pyrrolidin-1-yl)benzoyl]piperidine-4-carboxylate

• ChemBase编号: 492067
• 分子式: C27H34N2O4
• 平均质量: 450.56986
• 单一同位素质量: 450.25185758
• SMILES: C(=O)(N1CCC(C(=O)OCC)(Cc2ccc(cc2)OC)CC1)c1ccc(N2CCCC2)cc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1ccc(cc1)N1CCCC1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C27H34N2O4/c1-3-33-26(31)27(20-21-6-12-24(32-2)13-7-21)14-18-29(19-15-27)25(30)22-8-10-23(11-9-22)28-16-4-5-17-28/h6-13H,3-5,14-20H2,1-2H3
• InChIKey: YDOUEOURTLMMGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-methoxyphenyl)methyl]-1-[4-(pyrrolidin-1-yl)benzoyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-methoxyphenyl)methyl]-1-[4-(pyrrolidin-1-yl)benzoyl]piperidine-4-carboxylate
• 别名: ethyl 4-(4-methoxybenzyl)-1-[4-(1-pyrrolidinyl)benzoyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3320074
• LogD (pH = 7.4): 4.337537
• Log P: 4.337608
• 摩尔折射率: 130.4592 cm^3
• 极化性: 49.656536 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.3
• LOG S: -5.22
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5