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

• ChemBase编号: 406794
• 分子式: C26H27FN4OS2
• 平均质量: 494.6471832
• 单一同位素质量: 494.16103172
• SMILES: C(=O)(c1cscc1)N(C(Cc1c(F)cccc1)C1CCN(Cc2cc3c(nsn3)cc2)CC1)C
• Canonical SMILES: O=C(N(C(C1CCN(CC1)Cc1ccc2c(c1)nsn2)Cc1ccccc1F)C)c1ccsc1
• InChI: InChI=1S/C26H27FN4OS2/c1-30(26(32)21-10-13-33-17-21)25(15-20-4-2-3-5-22(20)27)19-8-11-31(12-9-19)16-18-6-7-23-24(14-18)29-34-28-23/h2-7,10,13-14,17,19,25H,8-9,11-12,15-16H2,1H3
• InChIKey: RYCRRPMZHQTNAF-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-(2-fluorophenyl)ethyl}-N-methylthiophene-3-carboxamide
• IUPAC传统名: N-{1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-4-yl]-2-(2-fluorophenyl)ethyl}-N-methylthiophene-3-carboxamide
• 别名: N-[1-[1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-piperidinyl]-2-(2-fluorophenyl)ethyl]-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): 3.2691631
• LogD (pH = 7.4): 5.0161605
• Log P: 5.6227927
• 摩尔折射率: 136.6539 cm^3
• 极化性: 52.497257 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: 4.7
• LOG S: -5.09
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7