3-[1-(5-acetylthiophene-3-carbonyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide

• ChemBase编号: 462313
• 分子式: C22H25FN2O3S
• 平均质量: 416.5089032
• 单一同位素质量: 416.15699189
• SMILES: c1(C(=O)N2CC(CCC(=O)Nc3c(cc(cc3)F)C)CCC2)cc(sc1)C(=O)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)C(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C22H25FN2O3S/c1-14-10-18(23)6-7-19(14)24-21(27)8-5-16-4-3-9-25(12-16)22(28)17-11-20(15(2)26)29-13-17/h6-7,10-11,13,16H,3-5,8-9,12H2,1-2H3,(H,24,27)
• InChIKey: MEZXNWUMNVBUEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(5-acetylthiophene-3-carbonyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide
• IUPAC传统名: 3-[1-(5-acetylthiophene-3-carbonyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide
• 别名: 3-{1-[(5-acetyl-3-thienyl)carbonyl]-3-piperidinyl}-N-(4-fluoro-2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.389797
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6164267
• LogD (pH = 7.4): 3.616427
• Log P: 3.616427
• 摩尔折射率: 113.2384 cm^3
• 极化性: 41.8573 Å^3
• 极化表面积: 66.48 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: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -6.12
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 6