{[(1-{[3-(4-chlorophenoxy)phenyl]methyl}piperidin-3-yl)methyl]sulfamoyl}dimethylamine

• ChemBase编号: 450964
• 分子式: C21H28ClN3O3S
• 平均质量: 437.98332
• 单一同位素质量: 437.15399045
• SMILES: S(=O)(=O)(NCC1CN(Cc2cc(Oc3ccc(Cl)cc3)ccc2)CCC1)N(C)C
• Canonical SMILES: Clc1ccc(cc1)Oc1cccc(c1)CN1CCCC(C1)CNS(=O)(=O)N(C)C
• InChI: InChI=1S/C21H28ClN3O3S/c1-24(2)29(26,27)23-14-18-6-4-12-25(16-18)15-17-5-3-7-21(13-17)28-20-10-8-19(22)9-11-20/h3,5,7-11,13,18,23H,4,6,12,14-16H2,1-2H3
• InChIKey: PTROKXMYIZYEIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[(1-{[3-(4-chlorophenoxy)phenyl]methyl}piperidin-3-yl)methyl]sulfamoyl}dimethylamine
• IUPAC传统名: {[(1-{[3-(4-chlorophenoxy)phenyl]methyl}piperidin-3-yl)methyl]sulfamoyl}dimethylamine
• 别名: N'-({1-[3-(4-chlorophenoxy)benzyl]-3-piperidinyl}methyl)-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 11.467971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.73508227
• LogD (pH = 7.4): 2.4715867
• Log P: 3.0374928
• 摩尔折射率: 117.3602 cm^3
• 极化性: 46.722923 Å^3
• 极化表面积: 61.88 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: 6
• 质子供体: 1
• Log P: 4.26
• LOG S: -5.34
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6