1-(7-chloroquinolin-4-yl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 736439
• 分子式: C20H20ClN3O
• 平均质量: 353.8453
• 单一同位素质量: 353.12948996
• SMILES: c12c(N3CCC(c4ncc(cc4)C)(CC3)O)ccnc1cc(cc2)Cl
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)c1ccnc2c1ccc(c2)Cl
• InChI: InChI=1S/C20H20ClN3O/c1-14-2-5-19(23-13-14)20(25)7-10-24(11-8-20)18-6-9-22-17-12-15(21)3-4-16(17)18/h2-6,9,12-13,25H,7-8,10-11H2,1H3
• InChIKey: GTOWCTMYUPMAKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-chloroquinolin-4-yl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-(7-chloroquinolin-4-yl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-(7-chloroquinolin-4-yl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397867
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1811109
• LogD (pH = 7.4): 3.2906234
• Log P: 3.4908898
• 摩尔折射率: 99.9515 cm^3
• 极化性: 39.498837 Å^3
• 极化表面积: 49.25 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: 3
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.56
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 2