6-methyl-2-{[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 693296
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c12c(nc(cc1O)CN1CCC(c3nnc[nH]3)CC1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(O)cc(n2)CN1CCC(CC1)c1nnc[nH]1
• InChI: InChI=1S/C18H21N5O/c1-12-2-3-16-15(8-12)17(24)9-14(21-16)10-23-6-4-13(5-7-23)18-19-11-20-22-18/h2-3,8-9,11,13H,4-7,10H2,1H3,(H,21,24)(H,19,20,22)
• InChIKey: AOSBQEZJSGYBSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}quinolin-4-ol
• IUPAC传统名: 6-methyl-2-{[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}quinolin-4-ol
• 别名: 6-methyl-2-{[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.932902
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.11928327
• LogD (pH = 7.4): 1.4098337
• Log P: 1.6774704
• 摩尔折射率: 94.4298 cm^3
• 极化性: 36.60912 Å^3
• 极化表面积: 77.93 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: 5
• 质子供体: 2
• Log P: 1.98
• LOG S: -2.24
• 极化表面积: 77.93 Å^2
• 可自由旋转的化学键: 3