N-[2-(2-fluorophenyl)-1-[1-(1H-indole-5-carbonyl)piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide

• ChemBase编号: 329216
• 分子式: C28H28FN3O2S
• 平均质量: 489.6042232
• 单一同位素质量: 489.18862637
• SMILES: C(=O)(c1cscc1)N(C(Cc1c(F)cccc1)C1CCN(C(=O)c2cc3c([nH]cc3)cc2)CC1)C
• Canonical SMILES: O=C(c1ccc2c(c1)cc[nH]2)N1CCC(CC1)C(N(C(=O)c1ccsc1)C)Cc1ccccc1F
• InChI: InChI=1S/C28H28FN3O2S/c1-31(27(33)23-11-15-35-18-23)26(17-20-4-2-3-5-24(20)29)19-9-13-32(14-10-19)28(34)22-6-7-25-21(16-22)8-12-30-25/h2-8,11-12,15-16,18-19,26,30H,9-10,13-14,17H2,1H3
• InChIKey: ONUOARXQTAAHED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)-1-[1-(1H-indole-5-carbonyl)piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-1-[1-(1H-indole-5-carbonyl)piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide
• 别名: N-{2-(2-fluorophenyl)-1-[1-(1H-indol-5-ylcarbonyl)-4-piperidinyl]ethyl}-N-methyl-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 15.916997
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.9345207
• LogD (pH = 7.4): 4.934521
• Log P: 4.934521
• 摩尔折射率: 137.5871 cm^3
• 极化性: 52.697784 Å^3
• 极化表面积: 56.41 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: 2
• 质子供体: 1
• Log P: 3.79
• LOG S: -7.2
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 6