4-(7-chloroquinolin-4-yl)-2-[(2-methylpiperidin-1-yl)methyl]phenol

• ChemBase编号: 466474
• 分子式: C22H23ClN2O
• 平均质量: 366.88382
• 单一同位素质量: 366.14989105
• SMILES: N1(Cc2cc(c3c4c(cc(cc4)Cl)ncc3)ccc2O)C(C)CCCC1
• Canonical SMILES: Clc1ccc2c(c1)nccc2c1ccc(c(c1)CN1CCCCC1C)O
• InChI: InChI=1S/C22H23ClN2O/c1-15-4-2-3-11-25(15)14-17-12-16(5-8-22(17)26)19-9-10-24-21-13-18(23)6-7-20(19)21/h5-10,12-13,15,26H,2-4,11,14H2,1H3
• InChIKey: YUVFHXMHAVVPMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(7-chloroquinolin-4-yl)-2-[(2-methylpiperidin-1-yl)methyl]phenol
• IUPAC传统名: 4-(7-chloroquinolin-4-yl)-2-[(2-methylpiperidin-1-yl)methyl]phenol
• 别名: 4-(7-chloro-4-quinolinyl)-2-[(2-methyl-1-piperidinyl)methyl]phenol

理论计算性质

JChem

• Acid pKa: 7.7422495
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.031
• LogD (pH = 7.4): 3.4317496
• Log P: 3.9019322
• 摩尔折射率: 107.0047 cm^3
• 极化性: 44.131424 Å^3
• 极化表面积: 36.36 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: 3
• 质子供体: 1
• Log P: 5.76
• LOG S: -4.94
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 3