(5-{[1-(6-ethyl-4-methylquinolin-2-yl)piperidin-4-yl]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol

• ChemBase编号: 508421
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: n1(c(nnc1CO)CC1CCN(c2nc3c(c(c2)C)cc(cc3)CC)CC1)C
• Canonical SMILES: CCc1ccc2c(c1)c(C)cc(n2)N1CCC(CC1)Cc1nnc(n1C)CO
• InChI: InChI=1S/C22H29N5O/c1-4-16-5-6-19-18(12-16)15(2)11-20(23-19)27-9-7-17(8-10-27)13-21-24-25-22(14-28)26(21)3/h5-6,11-12,17,28H,4,7-10,13-14H2,1-3H3
• InChIKey: ZBGPEHMHMUGIJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{[1-(6-ethyl-4-methylquinolin-2-yl)piperidin-4-yl]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol
• IUPAC传统名: (5-{[1-(6-ethyl-4-methylquinolin-2-yl)piperidin-4-yl]methyl}-4-methyl-1,2,4-triazol-3-yl)methanol
• 别名: (5-{[1-(6-ethyl-4-methylquinolin-2-yl)piperidin-4-yl]methyl}-4-methyl-4H-1,2,4-triazol-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.839786
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.182142
• LogD (pH = 7.4): 3.2554224
• Log P: 3.3367527
• 摩尔折射率: 114.4274 cm^3
• 极化性: 43.439823 Å^3
• 极化表面积: 67.07 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: 1
• Log P: 2.76
• LOG S: -4.32
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5