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

• ChemBase编号: 391573
• 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)CCC(C)C)CC1)C)Cn1nccc1
• Canonical SMILES: CC(CCC(=O)N1CCC(CC1)C(N(C(=O)Cn1cccn1)C)Cc1ccccc1C)C
• InChI: InChI=1S/C26H38N4O2/c1-20(2)10-11-25(31)29-16-12-22(13-17-29)24(18-23-9-6-5-8-21(23)3)28(4)26(32)19-30-15-7-14-27-30/h5-9,14-15,20,22,24H,10-13,16-19H2,1-4H3
• InChIKey: DALHTDJZXOQYNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{1-[1-(4-methylpentanoyl)piperidin-4-yl]-2-(2-methylphenyl)ethyl}-2-(1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-methyl-N-{1-[1-(4-methylpentanoyl)piperidin-4-yl]-2-(2-methylphenyl)ethyl}-2-(pyrazol-1-yl)acetamide
• 别名: N-methyl-N-[1-[1-(4-methylpentanoyl)-4-piperidinyl]-2-(2-methylphenyl)ethyl]-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): 3.6967022
• LogD (pH = 7.4): 3.6968136
• Log P: 3.696815
• 摩尔折射率: 139.6584 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: 3.38
• LOG S: -4.39
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 8