1-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 861904
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c12c(nc(cc1O)CN1CC(C(=O)N)CCC1)c(cc(c2)C)C
• Canonical SMILES: NC(=O)C1CCCN(C1)Cc1cc(O)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C18H23N3O2/c1-11-6-12(2)17-15(7-11)16(22)8-14(20-17)10-21-5-3-4-13(9-21)18(19)23/h6-8,13H,3-5,9-10H2,1-2H3,(H2,19,23)(H,20,22)
• InChIKey: AXYSHADFUXFWCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]piperidine-3-carboxamide
• 别名: 1-[(4-hydroxy-6,8-dimethylquinolin-2-yl)methyl]piperidine-3-carboxamide

理论计算性质

JChem

• 摩尔折射率: 90.1132 cm^3
• 极化性: 35.975536 Å^3
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.547118
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.26946208
• LogD (pH = 7.4): 1.9181659
• Log P: 2.299122

Provided by Chembridge

• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.23