8-chloro-2-{[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 496348
• 分子式: C19H21ClN4O2
• 平均质量: 372.84864
• 单一同位素质量: 372.13530361
• SMILES: c12nc(cc(c1cccc2Cl)O)CN1CCC(Cn2cncc2)(CC1)O
• Canonical SMILES: Clc1cccc2c1nc(CN1CCC(CC1)(O)Cn1cncc1)cc2O
• InChI: InChI=1S/C19H21ClN4O2/c20-16-3-1-2-15-17(25)10-14(22-18(15)16)11-23-7-4-19(26,5-8-23)12-24-9-6-21-13-24/h1-3,6,9-10,13,26H,4-5,7-8,11-12H2,(H,22,25)
• InChIKey: IAYVRXDPFOICSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-2-{[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}quinolin-4-ol
• IUPAC传统名: 8-chloro-2-{[4-hydroxy-4-(imidazol-1-ylmethyl)piperidin-1-yl]methyl}quinolin-4-ol
• 别名: 8-chloro-2-{[4-hydroxy-4-(1H-imidazol-1-ylmethyl)piperidin-1-yl]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.911859
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.24656667
• LogD (pH = 7.4): 1.4873614
• Log P: 1.6030037
• 摩尔折射率: 100.3399 cm^3
• 极化性: 40.06595 Å^3
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.34
• LOG S: -2.06
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 4