6-ethyl-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-2-methylquinoline-4-carboxamide

• ChemBase编号: 460288
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c2c(nc(c1)C)ccc(c2)CC)C(=O)NCCN1CCC(CC1)O
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NCCN1CCC(CC1)O
• InChI: InChI=1S/C20H27N3O2/c1-3-15-4-5-19-17(13-15)18(12-14(2)22-19)20(25)21-8-11-23-9-6-16(24)7-10-23/h4-5,12-13,16,24H,3,6-11H2,1-2H3,(H,21,25)
• InChIKey: GFDNPVKNGNKBKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-2-methylquinoline-4-carboxamide
• IUPAC传统名: 6-ethyl-N-[2-(4-hydroxypiperidin-1-yl)ethyl]-2-methylquinoline-4-carboxamide
• 别名: 6-ethyl-N-[2-(4-hydroxy-1-piperidinyl)ethyl]-2-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.884426
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6511819
• LogD (pH = 7.4): 1.0841918
• Log P: 1.6312811
• 摩尔折射率: 99.9315 cm^3
• 极化性: 39.46536 Å^3
• 极化表面积: 65.46 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: 4
• 质子供体: 2
• Log P: 1.44
• LOG S: -2.92
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5