N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-3-propoxypiperidine-1-carboxamide

• ChemBase编号: 518598
• 分子式: C18H26ClN3O3
• 平均质量: 367.87034
• 单一同位素质量: 367.16626939
• SMILES: c1(C(=O)N(C)C)c(ccc(NC(=O)N2CC(OCCC)CCC2)c1)Cl
• Canonical SMILES: CCCOC1CCCN(C1)C(=O)Nc1ccc(c(c1)C(=O)N(C)C)Cl
• InChI: InChI=1S/C18H26ClN3O3/c1-4-10-25-14-6-5-9-22(12-14)18(24)20-13-7-8-16(19)15(11-13)17(23)21(2)3/h7-8,11,14H,4-6,9-10,12H2,1-3H3,(H,20,24)
• InChIKey: OVUQSLKXUUVTLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-3-propoxypiperidine-1-carboxamide
• IUPAC传统名: N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-3-propoxypiperidine-1-carboxamide
• 别名: N-{4-chloro-3-[(dimethylamino)carbonyl]phenyl}-3-propoxypiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.085774
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5247192
• LogD (pH = 7.4): 2.5247185
• Log P: 2.5247192
• 摩尔折射率: 100.595 cm^3
• 极化性: 37.64145 Å^3
• 极化表面积: 61.88 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: 2.02
• LOG S: -3.61
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5