N-{1-[1-(5-acetylthiophene-2-carbonyl)piperidin-4-yl]-2-(2,4-difluorophenyl)ethyl}-N-methylcyclopropanecarboxamide

• ChemBase编号: 377631
• 分子式: C25H28F2N2O3S
• 平均质量: 474.5632264
• 单一同位素质量: 474.17887021
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N1CCC(C(N(C(=O)C2CC2)C)Cc2c(cc(cc2)F)F)CC1
• Canonical SMILES: Fc1ccc(c(c1)F)CC(N(C(=O)C1CC1)C)C1CCN(CC1)C(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C25H28F2N2O3S/c1-15(30)22-7-8-23(33-22)25(32)29-11-9-16(10-12-29)21(28(2)24(31)17-3-4-17)13-18-5-6-19(26)14-20(18)27/h5-8,14,16-17,21H,3-4,9-13H2,1-2H3
• InChIKey: LBQXHRQCAHPABX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(5-acetylthiophene-2-carbonyl)piperidin-4-yl]-2-(2,4-difluorophenyl)ethyl}-N-methylcyclopropanecarboxamide
• IUPAC传统名: N-{1-[1-(5-acetylthiophene-2-carbonyl)piperidin-4-yl]-2-(2,4-difluorophenyl)ethyl}-N-methylcyclopropanecarboxamide
• 别名: N-[1-{1-[(5-acetyl-2-thienyl)carbonyl]-4-piperidinyl}-2-(2,4-difluorophenyl)ethyl]-N-methylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.686913
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7266088
• LogD (pH = 7.4): 3.7266092
• Log P: 3.7266092
• 摩尔折射率: 123.4167 cm^3
• 极化性: 46.458904 Å^3
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.24
• LOG S: -4.39
• 极化表面积: 57.69 Å^2
• 可自由旋转的化学键: 7