4-(5-methylpyridin-2-yl)-1-(quinoline-6-carbonyl)piperidin-4-ol

• ChemBase编号: 839843
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: C(=O)(N1CCC(c2ncc(cc2)C)(CC1)O)c1cc2c(nccc2)cc1
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C21H21N3O2/c1-15-4-7-19(23-14-15)21(26)8-11-24(12-9-21)20(25)17-5-6-18-16(13-17)3-2-10-22-18/h2-7,10,13-14,26H,8-9,11-12H2,1H3
• InChIKey: BMAFPNBCBWSVGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methylpyridin-2-yl)-1-(quinoline-6-carbonyl)piperidin-4-ol
• IUPAC传统名: 4-(5-methylpyridin-2-yl)-1-(quinoline-6-carbonyl)piperidin-4-ol
• 别名: 4-(5-methylpyridin-2-yl)-1-(quinolin-6-ylcarbonyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9449308
• LogD (pH = 7.4): 2.0748904
• Log P: 2.0767937
• 摩尔折射率: 99.5899 cm^3
• 极化性: 39.33699 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2