[({1-[(2-chloro-4,5-dimethoxyphenyl)methyl]piperidin-3-yl}methyl)sulfamoyl]dimethylamine

• ChemBase编号: 777178
• 分子式: C17H28ClN3O4S
• 平均质量: 405.93992
• 单一同位素质量: 405.14890507
• SMILES: S(=O)(=O)(NCC1CN(Cc2c(cc(c(c2)OC)OC)Cl)CCC1)N(C)C
• Canonical SMILES: COc1cc(CN2CCCC(C2)CNS(=O)(=O)N(C)C)c(cc1OC)Cl
• InChI: InChI=1S/C17H28ClN3O4S/c1-20(2)26(22,23)19-10-13-6-5-7-21(11-13)12-14-8-16(24-3)17(25-4)9-15(14)18/h8-9,13,19H,5-7,10-12H2,1-4H3
• InChIKey: IXKRWDLXPUFQEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [({1-[(2-chloro-4,5-dimethoxyphenyl)methyl]piperidin-3-yl}methyl)sulfamoyl]dimethylamine
• IUPAC传统名: [({1-[(2-chloro-4,5-dimethoxyphenyl)methyl]piperidin-3-yl}methyl)sulfamoyl]dimethylamine
• 别名: N'-{[1-(2-chloro-4,5-dimethoxybenzyl)-3-piperidinyl]methyl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 11.467734
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.2945803
• LogD (pH = 7.4): 1.0741693
• Log P: 1.2218632
• 摩尔折射率: 104.0458 cm^3
• 极化性: 41.48941 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.4
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 4