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

• ChemBase编号: 712036
• 分子式: C26H28N4OS2
• 平均质量: 476.65672
• 单一同位素质量: 476.17045354
• SMILES: C(=O)(c1cscc1)N(C(C1CCN(Cc2cc3c(nsn3)cc2)CC1)Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cscc1)C(C1CCN(CC1)Cc1ccc2c(c1)nsn2)Cc1ccccc1
• InChI: InChI=1S/C26H28N4OS2/c1-29(26(31)22-11-14-32-18-22)25(16-19-5-3-2-4-6-19)21-9-12-30(13-10-21)17-20-7-8-23-24(15-20)28-33-27-23/h2-8,11,14-15,18,21,25H,9-10,12-13,16-17H2,1H3
• InChIKey: CNRNTQIEAQZOJK-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-3-carboxamide
• IUPAC传统名: N-{1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N-methylthiophene-3-carboxamide
• 别名: N-{1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-piperidinyl]-2-phenylethyl}-N-methyl-3-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0859518
• LogD (pH = 7.4): 4.840011
• Log P: 5.4800906
• 摩尔折射率: 136.4375 cm^3
• 极化性: 52.843956 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: -4.84
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7