ethyl 4-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]piperidine-1-carboxylate

• ChemBase编号: 614563
• 分子式: C21H29ClN2O3
• 平均质量: 392.91956
• 单一同位素质量: 392.18667048
• SMILES: C(=O)(c1c(cc(cc1)Cl)C)C1CN(C2CCN(C(=O)OCC)CC2)CCC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)c1ccc(cc1C)Cl
• InChI: InChI=1S/C21H29ClN2O3/c1-3-27-21(26)23-11-8-18(9-12-23)24-10-4-5-16(14-24)20(25)19-7-6-17(22)13-15(19)2/h6-7,13,16,18H,3-5,8-12,14H2,1-2H3
• InChIKey: PFWLKNQUMOAGNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]piperidine-1-carboxylate
• 别名: ethyl 3-(4-chloro-2-methylbenzoyl)-1,4'-bipiperidine-1'-carboxylate

理论计算性质

JChem

• Acid pKa: 16.557648
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7408574
• LogD (pH = 7.4): 2.507261
• Log P: 3.5206923
• 摩尔折射率: 107.9736 cm^3
• 极化性: 41.7774 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.43
• LOG S: -5.07
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3