1-(6-ethyl-4-methylquinolin-2-yl)piperidine-4-carboxamide

• ChemBase编号: 532803
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: c1(nc2c(c(c1)C)cc(cc2)CC)N1CCC(C(=O)N)CC1
• Canonical SMILES: CCc1ccc2c(c1)c(C)cc(n2)N1CCC(CC1)C(=O)N
• InChI: InChI=1S/C18H23N3O/c1-3-13-4-5-16-15(11-13)12(2)10-17(20-16)21-8-6-14(7-9-21)18(19)22/h4-5,10-11,14H,3,6-9H2,1-2H3,(H2,19,22)
• InChIKey: KCSBHBAWVXGKHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-ethyl-4-methylquinolin-2-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-(6-ethyl-4-methylquinolin-2-yl)piperidine-4-carboxamide
• 别名: 1-(6-ethyl-4-methylquinolin-2-yl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.297916
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.416876
• LogD (pH = 7.4): 3.4897008
• Log P: 3.5709813
• 摩尔折射率: 89.6089 cm^3
• 极化性: 34.994747 Å^3
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.03
• LOG S: -3.95
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 3