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

• ChemBase编号: 756861
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(C(=O)N2CC(CCc3c(C)cccc3)CCC2)n(ncc1)C
• Canonical SMILES: Cc1ccccc1CCC1CCCN(C1)C(=O)c1ccnn1C
• InChI: InChI=1S/C19H25N3O/c1-15-6-3-4-8-17(15)10-9-16-7-5-13-22(14-16)19(23)18-11-12-20-21(18)2/h3-4,6,8,11-12,16H,5,7,9-10,13-14H2,1-2H3
• InChIKey: RQESRTMNBBEVLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3707862
• LogD (pH = 7.4): 3.370801
• Log P: 3.370801
• 摩尔折射率: 104.6625 cm^3
• 极化性: 35.181744 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.34
• LOG S: -4.95
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4