({[1-(1-benzothiophen-2-ylmethyl)piperidin-3-yl]methyl}sulfamoyl)dimethylamine

• ChemBase编号: 719766
• 分子式: C17H25N3O2S2
• 平均质量: 367.5293
• 单一同位素质量: 367.13881906
• SMILES: S(=O)(=O)(NCC1CN(Cc2sc3c(c2)cccc3)CCC1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)NCC1CCCN(C1)Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C17H25N3O2S2/c1-19(2)24(21,22)18-11-14-6-5-9-20(12-14)13-16-10-15-7-3-4-8-17(15)23-16/h3-4,7-8,10,14,18H,5-6,9,11-13H2,1-2H3
• InChIKey: KVGKJSWCEAIHTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({[1-(1-benzothiophen-2-ylmethyl)piperidin-3-yl]methyl}sulfamoyl)dimethylamine
• IUPAC传统名: ({[1-(1-benzothiophen-2-ylmethyl)piperidin-3-yl]methyl}sulfamoyl)dimethylamine
• 别名: N'-{[1-(1-benzothien-2-ylmethyl)-3-piperidinyl]methyl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 11.469114
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.96905047
• LogD (pH = 7.4): 0.774043
• Log P: 1.9416252
• 摩尔折射率: 99.4388 cm^3
• 极化性: 40.695972 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.48
• LOG S: -4.24
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4