4-[(6-chloroquinolin-2-yl)methyl]-N,N-dimethylpiperazine-1-sulfonamide

• ChemBase编号: 445254
• 分子式: C16H21ClN4O2S
• 平均质量: 368.88154
• 单一同位素质量: 368.10737461
• SMILES: S(=O)(=O)(N1CCN(Cc2nc3c(cc(cc3)Cl)cc2)CC1)N(C)C
• Canonical SMILES: Clc1ccc2c(c1)ccc(n2)CN1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C16H21ClN4O2S/c1-19(2)24(22,23)21-9-7-20(8-10-21)12-15-5-3-13-11-14(17)4-6-16(13)18-15/h3-6,11H,7-10,12H2,1-2H3
• InChIKey: DHWZGALSEDWKIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-chloroquinolin-2-yl)methyl]-N,N-dimethylpiperazine-1-sulfonamide
• IUPAC传统名: 4-[(6-chloroquinolin-2-yl)methyl]-N,N-dimethylpiperazine-1-sulfonamide
• 别名: 4-[(6-chloroquinolin-2-yl)methyl]-N,N-dimethylpiperazine-1-sulfonamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1298616
• LogD (pH = 7.4): 1.3152063
• Log P: 1.3181642
• 摩尔折射率: 95.295 cm^3
• 极化性: 39.325672 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 0.5
• LOG S: -1.31
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 2