1-(5-chloropyridine-3-carbonyl)-4-(2-methylquinolin-6-yl)piperidin-4-ol

• ChemBase编号: 420658
• 分子式: C21H20ClN3O2
• 平均质量: 381.8554
• 单一同位素质量: 381.12440458
• SMILES: C(=O)(c1cc(Cl)cnc1)N1CCC(c2cc3c(nc(cc3)C)cc2)(CC1)O
• Canonical SMILES: Clc1cncc(c1)C(=O)N1CCC(CC1)(O)c1ccc2c(c1)ccc(n2)C
• InChI: InChI=1S/C21H20ClN3O2/c1-14-2-3-15-10-17(4-5-19(15)24-14)21(27)6-8-25(9-7-21)20(26)16-11-18(22)13-23-12-16/h2-5,10-13,27H,6-9H2,1H3
• InChIKey: XXWJQOFHGLYMBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloropyridine-3-carbonyl)-4-(2-methylquinolin-6-yl)piperidin-4-ol
• IUPAC传统名: 1-(5-chloropyridine-3-carbonyl)-4-(2-methylquinolin-6-yl)piperidin-4-ol
• 别名: 1-[(5-chloropyridin-3-yl)carbonyl]-4-(2-methylquinolin-6-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.960064
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7711644
• LogD (pH = 7.4): 1.9108188
• Log P: 1.9129367
• 摩尔折射率: 104.317 cm^3
• 极化性: 41.205673 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: 1.98
• LOG S: -3.67
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2