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

• ChemBase编号: 314961
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: c1(C(=O)N2CC(CCc3c(C)cccc3)CCC2)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C21H29N3O/c1-3-14-24-20(12-13-22-24)21(25)23-15-6-8-18(16-23)10-11-19-9-5-4-7-17(19)2/h4-5,7,9,12-13,18H,3,6,8,10-11,14-16H2,1-2H3
• InChIKey: AZYUGBNJIUVKTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2-methylphenyl)ethyl]-1-(1-propyl-1H-pyrazole-5-carbonyl)piperidine
• IUPAC传统名: 3-[2-(2-methylphenyl)ethyl]-1-(2-propylpyrazole-3-carbonyl)piperidine
• 别名: 3-[2-(2-methylphenyl)ethyl]-1-[(1-propyl-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): 4.2501173
• LogD (pH = 7.4): 4.250131
• Log P: 4.2501316
• 摩尔折射率: 113.9351 cm^3
• 极化性: 38.868008 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: 3.18
• LOG S: -4.39
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6