N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase编号: 711351
• 分子式: C17H24N4OS
• 平均质量: 332.46366
• 单一同位素质量: 332.16708241
• SMILES: c12c(nsn1)ccc(c2)CN(C(=O)CCC1N(C)CCCC1)C
• Canonical SMILES: CN1CCCCC1CCC(=O)N(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C17H24N4OS/c1-20-10-4-3-5-14(20)7-9-17(22)21(2)12-13-6-8-15-16(11-13)19-23-18-15/h6,8,11,14H,3-5,7,9-10,12H2,1-2H3
• InChIKey: YKWQURMOFXNLJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-3-(1-methylpiperidin-2-yl)propanamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-3-(1-methylpiperidin-2-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7431165
• LogD (pH = 7.4): 0.6213678
• Log P: 2.6124716
• 摩尔折射率: 94.0499 cm^3
• 极化性: 37.050034 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.0
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5