1-methyl-4-(2-methylquinolin-6-yl)piperidin-4-ol

• ChemBase编号: 817745
• 分子式: C16H20N2O
• 平均质量: 256.3428
• 单一同位素质量: 256.15756327
• SMILES: n1c2c(cc(C3(CCN(CC3)C)O)cc2)ccc1C
• Canonical SMILES: CN1CCC(CC1)(O)c1ccc2c(c1)ccc(n2)C
• InChI: InChI=1S/C16H20N2O/c1-12-3-4-13-11-14(5-6-15(13)17-12)16(19)7-9-18(2)10-8-16/h3-6,11,19H,7-10H2,1-2H3
• InChIKey: QZOVBZNOGAADEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.961835
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5527474
• LogD (pH = 7.4): 0.27887073
• Log P: 1.4454957
• 摩尔折射率: 76.7274 cm^3
• 极化性: 31.222221 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.13
• LOG S: -1.03
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 1