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

• ChemBase编号: 384408
• 分子式: C26H38N4O2
• 平均质量: 438.60552
• 单一同位素质量: 438.29947648
• SMILES: C(=O)(N(C(Cc1c(C)cccc1)C1CCN(C(=O)C(CC)CC)CC1)C)Cn1nccc1
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)C(N(C(=O)Cn1cccn1)C)Cc1ccccc1C)CC
• InChI: InChI=1S/C26H38N4O2/c1-5-21(6-2)26(32)29-16-12-22(13-17-29)24(18-23-11-8-7-10-20(23)3)28(4)25(31)19-30-15-9-14-27-30/h7-11,14-15,21-22,24H,5-6,12-13,16-19H2,1-4H3
• InChIKey: AWMOALKCSSZZOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9526691
• LogD (pH = 7.4): 3.9527807
• Log P: 3.9527822
• 摩尔折射率: 139.6843 cm^3
• 极化性: 49.647774 Å^3
• 极化表面积: 58.44 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: 4
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.21
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7