1-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-6-oxo-N-propylpiperidine-3-carboxamide

• ChemBase编号: 708618
• 分子式: C19H27ClN2O3
• 平均质量: 366.88228
• 单一同位素质量: 366.17102041
• SMILES: N1(C(=O)CCC(C(=O)N(CCOC)CCC)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: COCCN(C(=O)C1CCC(=O)N(C1)Cc1ccc(cc1)Cl)CCC
• InChI: InChI=1S/C19H27ClN2O3/c1-3-10-21(11-12-25-2)19(24)16-6-9-18(23)22(14-16)13-15-4-7-17(20)8-5-15/h4-5,7-8,16H,3,6,9-14H2,1-2H3
• InChIKey: DEWXOFLCXDTTSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-6-oxo-N-propylpiperidine-3-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-6-oxo-N-propylpiperidine-3-carboxamide
• 别名: 1-(4-chlorobenzyl)-N-(2-methoxyethyl)-6-oxo-N-propyl-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.268569
• LogD (pH = 7.4): 2.2685695
• Log P: 2.2685695
• 摩尔折射率: 99.1906 cm^3
• 极化性: 38.530037 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: 3
• 质子供体: 0
• Log P: 2.53
• LOG S: -4.04
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8