2-{1-[1-(3-methylquinolin-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol

• ChemBase编号: 718346
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(nnn(c1)C1CCN(c2nc3c(cc2C)cccc3)CC1)C(O)(C)C
• Canonical SMILES: Cc1cc2ccccc2nc1N1CCC(CC1)n1nnc(c1)C(O)(C)C
• InChI: InChI=1S/C20H25N5O/c1-14-12-15-6-4-5-7-17(15)21-19(14)24-10-8-16(9-11-24)25-13-18(22-23-25)20(2,3)26/h4-7,12-13,16,26H,8-11H2,1-3H3
• InChIKey: LUVYNNFEBUQQNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(3-methylquinolin-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol
• IUPAC传统名: 2-{1-[1-(3-methylquinolin-2-yl)piperidin-4-yl]-1,2,3-triazol-4-yl}propan-2-ol
• 别名: 2-{1-[1-(3-methylquinolin-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}propan-2-ol

理论计算性质

JChem

• Acid pKa: 13.691056
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.80081
• LogD (pH = 7.4): 3.4954011
• Log P: 3.5193422
• 摩尔折射率: 114.0449 cm^3
• 极化性: 39.9065 Å^3
• 极化表面积: 67.07 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: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.69
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3