3-(2-methylphenyl)-1-(3-propyl-1H-pyrazole-4-carbonyl)piperidine

• ChemBase编号: 455191
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(C(=O)N2CC(c3c(C)cccc3)CCC2)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCCC(C1)c1ccccc1C
• InChI: InChI=1S/C19H25N3O/c1-3-7-18-17(12-20-21-18)19(23)22-11-6-9-15(13-22)16-10-5-4-8-14(16)2/h4-5,8,10,12,15H,3,6-7,9,11,13H2,1-2H3,(H,20,21)
• InChIKey: KLYMUJVCEOCFAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylphenyl)-1-(3-propyl-1H-pyrazole-4-carbonyl)piperidine
• IUPAC传统名: 3-(2-methylphenyl)-1-(3-propyl-1H-pyrazole-4-carbonyl)piperidine
• 别名: 3-(2-methylphenyl)-1-[(3-propyl-1H-pyrazol-4-yl)carbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 11.470034
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7143114
• LogD (pH = 7.4): 3.7144227
• Log P: 3.7144613
• 摩尔折射率: 94.1864 cm^3
• 极化性: 35.256287 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 3.5
• LOG S: -4.46
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4