N-{1-[1-(2-acetamido-3-methylbutanoyl)piperidin-4-yl]-2-(2-methylphenyl)ethyl}-N-methyl-2-(1H-pyrazol-1-yl)acetamide

• ChemBase编号: 359984
• 分子式: C27H39N5O3
• 平均质量: 481.63026
• 单一同位素质量: 481.30529013
• SMILES: C(=O)(N1CCC(C(N(C(=O)Cn2nccc2)C)Cc2c(C)cccc2)CC1)C(NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)NC(C(=O)N1CCC(CC1)C(N(C(=O)Cn1cccn1)C)Cc1ccccc1C)C(C)C
• InChI: InChI=1S/C27H39N5O3/c1-19(2)26(29-21(4)33)27(35)31-15-11-22(12-16-31)24(17-23-10-7-6-9-20(23)3)30(5)25(34)18-32-14-8-13-28-32/h6-10,13-14,19,22,24,26H,11-12,15-18H2,1-5H3,(H,29,33)
• InChIKey: IGLFGPYNQMIOIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2-acetamido-3-methylbutanoyl)piperidin-4-yl]-2-(2-methylphenyl)ethyl}-N-methyl-2-(1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-{1-[1-(2-acetamido-3-methylbutanoyl)piperidin-4-yl]-2-(2-methylphenyl)ethyl}-N-methyl-2-(pyrazol-1-yl)acetamide
• 别名: N-[1-[1-(N-acetylvalyl)-4-piperidinyl]-2-(2-methylphenyl)ethyl]-N-methyl-2-(1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.799917
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1709864
• LogD (pH = 7.4): 2.171096
• Log P: 2.171099
• 摩尔折射率: 147.5739 cm^3
• 极化性: 52.7024 Å^3
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.71
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 8