1-[(6-chloropyridin-3-yl)methyl]-4-(2-methylquinolin-6-yl)piperidin-4-ol

• ChemBase编号: 734383
• 分子式: C21H22ClN3O
• 平均质量: 367.87188
• 单一同位素质量: 367.14514002
• SMILES: n1c2c(cc(C3(CCN(Cc4cnc(Cl)cc4)CC3)O)cc2)ccc1C
• Canonical SMILES: Clc1ccc(cn1)CN1CCC(CC1)(O)c1ccc2c(c1)ccc(n2)C
• InChI: InChI=1S/C21H22ClN3O/c1-15-2-4-17-12-18(5-6-19(17)24-15)21(26)8-10-25(11-9-21)14-16-3-7-20(22)23-13-16/h2-7,12-13,26H,8-11,14H2,1H3
• InChIKey: QNLXHMOBBKDFGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.961764
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.82049114
• LogD (pH = 7.4): 2.4923453
• Log P: 2.7765183
• 摩尔折射率: 105.0492 cm^3
• 极化性: 41.79909 Å^3
• 极化表面积: 49.25 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: 1.74
• LOG S: -2.36
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 3