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

• ChemBase编号: 372371
• 分子式: C27H31ClN4O2
• 平均质量: 479.01364
• 单一同位素质量: 478.21355393
• SMILES: C(=O)(N(C(Cc1c(C)cccc1)C1CCN(C(=O)c2ccc(cc2)Cl)CC1)C)Cn1nccc1
• Canonical SMILES: Clc1ccc(cc1)C(=O)N1CCC(CC1)C(N(C(=O)Cn1cccn1)C)Cc1ccccc1C
• InChI: InChI=1S/C27H31ClN4O2/c1-20-6-3-4-7-23(20)18-25(30(2)26(33)19-32-15-5-14-29-32)21-12-16-31(17-13-21)27(34)22-8-10-24(28)11-9-22/h3-11,14-15,21,25H,12-13,16-19H2,1-2H3
• InChIKey: OMMMHRCYPKKRDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(4-chlorobenzoyl)piperidin-4-yl]-2-(2-methylphenyl)ethyl}-N-methyl-2-(1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-{1-[1-(4-chlorobenzoyl)piperidin-4-yl]-2-(2-methylphenyl)ethyl}-N-methyl-2-(pyrazol-1-yl)acetamide
• 别名: N-[1-[1-(4-chlorobenzoyl)-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): 4.278229
• LogD (pH = 7.4): 4.2783403
• Log P: 4.278342
• 摩尔折射率: 146.7562 cm^3
• 极化性: 51.684525 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: 4.0
• LOG S: -5.68
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 7