N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 393330
• 分子式: C22H24N4O2S
• 平均质量: 408.51656
• 单一同位素质量: 408.16199703
• SMILES: c12c(nsn1)ccc(c2)CN(C(=O)C1CN(C(=O)CC1)CCc1ccccc1)C
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)nsn2)C)C1CCC(=O)N(C1)CCc1ccccc1
• InChI: InChI=1S/C22H24N4O2S/c1-25(14-17-7-9-19-20(13-17)24-29-23-19)22(28)18-8-10-21(27)26(15-18)12-11-16-5-3-2-4-6-16/h2-7,9,13,18H,8,10-12,14-15H2,1H3
• InChIKey: XZBBVNMPEJPBDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-6-oxo-1-(2-phenylethyl)piperidine-3-carboxamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-6-oxo-1-(2-phenylethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.988933
• LogD (pH = 7.4): 2.9889333
• Log P: 2.9889333
• 摩尔折射率: 113.9197 cm^3
• 极化性: 44.484566 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -3.37
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 6