1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-3-[2-(2-methylphenyl)ethyl]piperidine

• ChemBase编号: 377724
• 分子式: C23H33N3O
• 平均质量: 367.52762
• 单一同位素质量: 367.26236269
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CC(CCc2c(C)cccc2)CCC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCCC(C1)CCc1ccccc1C)C)C
• InChI: InChI=1S/C23H33N3O/c1-17(2)14-21-15-22(25(4)24-21)23(27)26-13-7-9-19(16-26)11-12-20-10-6-5-8-18(20)3/h5-6,8,10,15,17,19H,7,9,11-14,16H2,1-4H3
• InChIKey: HMKQVIZIYXAKPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-3-[2-(2-methylphenyl)ethyl]piperidine
• IUPAC传统名: 1-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-3-[2-(2-methylphenyl)ethyl]piperidine
• 别名: 1-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-3-[2-(2-methylphenyl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.9342103
• LogD (pH = 7.4): 4.9342937
• Log P: 4.9342947
• 摩尔折射率: 123.0305 cm^3
• 极化性: 42.473957 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.99
• LOG S: -5.29
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6