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

• ChemBase编号: 395553
• 分子式: C26H36N4O3
• 平均质量: 452.58904
• 单一同位素质量: 452.27874103
• SMILES: C(=O)(N(C(Cc1c(C)cccc1)C1CCN(C(=O)C(=O)CC(C)C)CC1)C)Cn1nccc1
• Canonical SMILES: CC(CC(=O)C(=O)N1CCC(CC1)C(N(C(=O)Cn1cccn1)C)Cc1ccccc1C)C
• InChI: InChI=1S/C26H36N4O3/c1-19(2)16-24(31)26(33)29-14-10-21(11-15-29)23(17-22-9-6-5-8-20(22)3)28(4)25(32)18-30-13-7-12-27-30/h5-9,12-13,19,21,23H,10-11,14-18H2,1-4H3
• InChIKey: YSWWHIBFODZYNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5413537
• LogD (pH = 7.4): 3.5414646
• Log P: 3.541466
• 摩尔折射率: 140.4034 cm^3
• 极化性: 49.722076 Å^3
• 极化表面积: 75.51 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: 0
• Log P: 3.21
• LOG S: -4.08
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 8