N-{1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N-methylthiophene-2-carboxamide

• ChemBase编号: 651818
• 分子式: C26H28N4OS2
• 平均质量: 476.65672
• 单一同位素质量: 476.17045354
• SMILES: C(=O)(N(C(C1CCN(Cc2cc3c(nsn3)cc2)CC1)Cc1ccccc1)C)c1sccc1
• Canonical SMILES: CN(C(=O)c1cccs1)C(C1CCN(CC1)Cc1ccc2c(c1)nsn2)Cc1ccccc1
• InChI: InChI=1S/C26H28N4OS2/c1-29(26(31)25-8-5-15-32-25)24(17-19-6-3-2-4-7-19)21-11-13-30(14-12-21)18-20-9-10-22-23(16-20)28-33-27-22/h2-10,15-16,21,24H,11-14,17-18H2,1H3
• InChIKey: KHJGSJVITIAHLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N-methylthiophene-2-carboxamide
• IUPAC传统名: N-{1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N-methylthiophene-2-carboxamide
• 别名: N-{1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-piperidinyl]-2-phenylethyl}-N-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2183914
• LogD (pH = 7.4): 4.9724503
• Log P: 5.61253
• 摩尔折射率: 136.2216 cm^3
• 极化性: 52.849586 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.56
• LOG S: -4.4
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7