(2,1,3-benzothiadiazol-5-ylmethyl)(ethyl){[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}amine

• ChemBase编号: 577901
• 分子式: C21H33N5S
• 平均质量: 387.58522
• 单一同位素质量: 387.24566708
• SMILES: c12c(nsn1)ccc(c2)CN(CC1CCN(C2CCN(CC2)C)CC1)CC
• Canonical SMILES: CCN(Cc1ccc2c(c1)nsn2)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C21H33N5S/c1-3-25(16-18-4-5-20-21(14-18)23-27-22-20)15-17-6-12-26(13-7-17)19-8-10-24(2)11-9-19/h4-5,14,17,19H,3,6-13,15-16H2,1-2H3
• InChIKey: VHVBKRRVPWCTJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzothiadiazol-5-ylmethyl)(ethyl){[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}amine
• IUPAC传统名: (2,1,3-benzothiadiazol-5-ylmethyl)(ethyl){[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}amine
• 别名: (2,1,3-benzothiadiazol-5-ylmethyl)ethyl[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -5.5230002
• LogD (pH = 7.4): -2.0750468
• Log P: 2.9292927
• 摩尔折射率: 115.5519 cm^3
• 极化性: 45.559055 Å^3
• 极化表面积: 35.5 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: 5
• 质子供体: 0
• Log P: 2.65
• LOG S: -1.1
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5