ethyl 4-[(4-chlorophenyl)methyl]-1-[3-(piperidin-1-yl)propanoyl]piperidine-4-carboxylate

• ChemBase编号: 504429
• 分子式: C23H33ClN2O3
• 平均质量: 420.97272
• 单一同位素质量: 420.21797061
• SMILES: N1(C(=O)CCN2CCCCC2)CCC(C(=O)OCC)(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)CCN1CCCCC1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C23H33ClN2O3/c1-2-29-22(28)23(18-19-6-8-20(24)9-7-19)11-16-26(17-12-23)21(27)10-15-25-13-4-3-5-14-25/h6-9H,2-5,10-18H2,1H3
• InChIKey: WYVPEXMACNBIIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(4-chlorophenyl)methyl]-1-[3-(piperidin-1-yl)propanoyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(4-chlorophenyl)methyl]-1-[3-(piperidin-1-yl)propanoyl]piperidine-4-carboxylate
• 别名: ethyl 4-(4-chlorobenzyl)-1-[3-(1-piperidinyl)propanoyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.37868083
• LogD (pH = 7.4): 1.7951758
• Log P: 3.7101855
• 摩尔折射率: 116.4311 cm^3
• 极化性: 45.543743 Å^3
• 极化表面积: 49.85 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: 4.19
• LOG S: -2.91
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6