N-{1-[1-(5-acetylthiophene-2-carbonyl)piperidin-4-yl]-2-(2-methylphenyl)ethyl}-N-methyl-2-(1H-pyrazol-1-yl)acetamide

• ChemBase编号: 330459
• 分子式: C27H32N4O3S
• 平均质量: 492.63298
• 单一同位素质量: 492.2195119
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N1CCC(C(N(C(=O)Cn2nccc2)C)Cc2c(C)cccc2)CC1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)c1ccc(s1)C(=O)C)Cc1ccccc1C)C(=O)Cn1cccn1
• InChI: InChI=1S/C27H32N4O3S/c1-19-7-4-5-8-22(19)17-23(29(3)26(33)18-31-14-6-13-28-31)21-11-15-30(16-12-21)27(34)25-10-9-24(35-25)20(2)32/h4-10,13-14,21,23H,11-12,15-18H2,1-3H3
• InChIKey: VUBLQNJKZRSUQZ-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-methylphenyl)ethyl}-N-methyl-2-(1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-{1-[1-(5-acetylthiophene-2-carbonyl)piperidin-4-yl]-2-(2-methylphenyl)ethyl}-N-methyl-2-(pyrazol-1-yl)acetamide
• 别名: N-[1-{1-[(5-acetyl-2-thienyl)carbonyl]-4-piperidinyl}-2-(2-methylphenyl)ethyl]-N-methyl-2-(1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.686913
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.277153
• LogD (pH = 7.4): 3.277264
• Log P: 3.2772655
• 摩尔折射率: 149.0282 cm^3
• 极化性: 52.252388 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.79
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 8