N-[1-(4-chlorophenyl)cyclobutyl]-1-(2-methoxyacetyl)piperidine-3-carboxamide

• ChemBase编号: 395987
• 分子式: C19H25ClN2O3
• 平均质量: 364.8664
• 单一同位素质量: 364.15537035
• SMILES: N1(C(=O)COC)CC(C(=O)NC2(c3ccc(cc3)Cl)CCC2)CCC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)NC1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H25ClN2O3/c1-25-13-17(23)22-11-2-4-14(12-22)18(24)21-19(9-3-10-19)15-5-7-16(20)8-6-15/h5-8,14H,2-4,9-13H2,1H3,(H,21,24)
• InChIKey: JDXACKOWQHCLKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-chlorophenyl)cyclobutyl]-1-(2-methoxyacetyl)piperidine-3-carboxamide
• IUPAC传统名: N-[1-(4-chlorophenyl)cyclobutyl]-1-(2-methoxyacetyl)piperidine-3-carboxamide
• 别名: N-[1-(4-chlorophenyl)cyclobutyl]-1-(methoxyacetyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.194336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0511134
• LogD (pH = 7.4): 2.051113
• Log P: 2.0511136
• 摩尔折射率: 96.7787 cm^3
• 极化性: 37.80926 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.26
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5