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

• ChemBase编号: 375528
• 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(N1CCOCC1)C
• Canonical SMILES: O=C(N(C(C1CCN(CC1)C(=O)C(N1CCOCC1)C)Cc1ccccc1C)C)Cn1cccn1
• InChI: InChI=1S/C27H39N5O3/c1-21-7-4-5-8-24(21)19-25(29(3)26(33)20-32-12-6-11-28-32)23-9-13-31(14-10-23)27(34)22(2)30-15-17-35-18-16-30/h4-8,11-12,22-23,25H,9-10,13-20H2,1-3H3
• InChIKey: JIRKIDULYGXUHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4118658
• LogD (pH = 7.4): 2.0433161
• Log P: 2.0618849
• 摩尔折射率: 148.2783 cm^3
• 极化性: 52.981907 Å^3
• 极化表面积: 70.91 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: 6
• 质子供体: 0
• Log P: 2.5
• LOG S: -1.47
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 8