N-[2-(2-fluorophenyl)-1-[1-(2-phenoxypropanoyl)piperidin-4-yl]ethyl]-N-methylthiophene-3-carboxamide

• ChemBase编号: 328047
• 分子式: C28H31FN2O3S
• 平均质量: 494.6207432
• 单一同位素质量: 494.20394208
• SMILES: C(=O)(c1cscc1)N(C(Cc1c(F)cccc1)C1CCN(C(=O)C(Oc2ccccc2)C)CC1)C
• Canonical SMILES: O=C(C(Oc1ccccc1)C)N1CCC(CC1)C(N(C(=O)c1cscc1)C)Cc1ccccc1F
• InChI: InChI=1S/C28H31FN2O3S/c1-20(34-24-9-4-3-5-10-24)27(32)31-15-12-21(13-16-31)26(18-22-8-6-7-11-25(22)29)30(2)28(33)23-14-17-35-19-23/h3-11,14,17,19-21,26H,12-13,15-16,18H2,1-2H3
• InChIKey: ONLRYSQAYDKCSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.292574
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.0672526
• LogD (pH = 7.4): 5.0672526
• Log P: 5.0672526
• 摩尔折射率: 136.2861 cm^3
• 极化性: 52.092327 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.17
• LOG S: -5.47
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8