ethyl 4-[(4-chlorophenyl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-4-carboxylate

• ChemBase编号: 602459
• 分子式: C23H35ClN2O2
• 平均质量: 406.9892
• 单一同位素质量: 406.23870605
• SMILES: C1(C(=O)OCC)(Cc2ccc(Cl)cc2)CCN(C2CCN(CC2)C(C)C)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C1CCN(CC1)C(C)C)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C23H35ClN2O2/c1-4-28-22(27)23(17-19-5-7-20(24)8-6-19)11-15-26(16-12-23)21-9-13-25(14-10-21)18(2)3/h5-8,18,21H,4,9-17H2,1-3H3
• InChIKey: COVIINQURZVAGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-chlorophenyl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-chlorophenyl)methyl]-1-(1-isopropylpiperidin-4-yl)piperidine-4-carboxylate
• 别名: ethyl 4-(4-chlorobenzyl)-1'-isopropyl-1,4'-bipiperidine-4-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.91978014
• LogD (pH = 7.4): 1.698746
• Log P: 4.3046026
• 摩尔折射率: 116.508 cm^3
• 极化性: 45.855297 Å^3
• 极化表面积: 32.78 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: 4.04
• LOG S: -3.17
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4