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

• ChemBase编号: 822574
• 分子式: C19H25ClN2O3
• 平均质量: 364.8664
• 单一同位素质量: 364.15537035
• SMILES: N1(C(=O)COC)CCC(C(=O)NC2(c3ccc(cc3)Cl)CCC2)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)NC1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H25ClN2O3/c1-25-13-17(23)22-11-7-14(8-12-22)18(24)21-19(9-2-10-19)15-3-5-16(20)6-4-15/h3-6,14H,2,7-13H2,1H3,(H,21,24)
• InChIKey: KKZFOXLEWYEAMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.237979
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8952057
• LogD (pH = 7.4): 1.8952055
• Log P: 1.8952061
• 摩尔折射率: 96.9327 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: 2.76
• LOG S: -4.22
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5