4-[(8-chloro-4-hydroxyquinolin-2-yl)methyl]piperazine-1-sulfonamide

• ChemBase编号: 752899
• 分子式: C14H17ClN4O3S
• 平均质量: 356.82778
• 单一同位素质量: 356.0709891
• SMILES: S(=O)(=O)(N1CCN(Cc2nc3c(c(c2)O)cccc3Cl)CC1)N
• Canonical SMILES: Clc1cccc2c1nc(CN1CCN(CC1)S(=O)(=O)N)cc2O
• InChI: InChI=1S/C14H17ClN4O3S/c15-12-3-1-2-11-13(20)8-10(17-14(11)12)9-18-4-6-19(7-5-18)23(16,21)22/h1-3,8H,4-7,9H2,(H,17,20)(H2,16,21,22)
• InChIKey: AYJRYVSRWFPQLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(8-chloro-4-hydroxyquinolin-2-yl)methyl]piperazine-1-sulfonamide
• IUPAC传统名: 4-[(8-chloro-4-hydroxyquinolin-2-yl)methyl]piperazine-1-sulfonamide
• 别名: 4-[(8-chloro-4-hydroxyquinolin-2-yl)methyl]piperazine-1-sulfonamide

理论计算性质

JChem

• 极化性: 36.30015 Å^3
• 极化表面积: 99.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.887446
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.5413394
• LogD (pH = 7.4): 0.56550646
• Log P: 0.5672468
• 摩尔折射率: 87.4825 cm^3

Provided by Chembridge

• 极化表面积: 99.76 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 2
• Log P: 0.27
• LOG S: -2.33