N-methyl-N-[2-(2-methylphenyl)-1-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]ethyl]-2-(1H-pyrazol-1-yl)acetamide

• ChemBase编号: 402332
• 分子式: C28H40N4O2
• 平均质量: 464.6428
• 单一同位素质量: 464.31512654
• SMILES: C1(C(C1C(=O)N1CCC(C(N(C(=O)Cn2nccc2)C)Cc2c(C)cccc2)CC1)(C)C)(C)C
• Canonical SMILES: O=C(N(C(C1CCN(CC1)C(=O)C1C(C1(C)C)(C)C)Cc1ccccc1C)C)Cn1cccn1
• InChI: InChI=1S/C28H40N4O2/c1-20-10-7-8-11-22(20)18-23(30(6)24(33)19-32-15-9-14-29-32)21-12-16-31(17-13-21)26(34)25-27(2,3)28(25,4)5/h7-11,14-15,21,23,25H,12-13,16-19H2,1-6H3
• InChIKey: GRERVBROMNZDCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(2-methylphenyl)-1-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]ethyl]-2-(1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-methyl-N-[2-(2-methylphenyl)-1-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]ethyl]-2-(pyrazol-1-yl)acetamide
• 别名: N-methyl-N-(2-(2-methylphenyl)-1-{1-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]-4-piperidinyl}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): 3.7739367
• LogD (pH = 7.4): 3.77405
• Log P: 3.7740514
• 摩尔折射率: 146.7275 cm^3
• 极化性: 52.602722 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.34
• LOG S: -4.65
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7