1-(4-chloro-1H-pyrazole-3-carbonyl)-3-[2-(2-methylphenyl)ethyl]piperidine

• ChemBase编号: 352724
• 分子式: C18H22ClN3O
• 平均质量: 331.83978
• 单一同位素质量: 331.14514002
• SMILES: c1(C(=O)N2CC(CCc3c(C)cccc3)CCC2)c(c[nH]n1)Cl
• Canonical SMILES: Cc1ccccc1CCC1CCCN(C1)C(=O)c1n[nH]cc1Cl
• InChI: InChI=1S/C18H22ClN3O/c1-13-5-2-3-7-15(13)9-8-14-6-4-10-22(12-14)18(23)17-16(19)11-20-21-17/h2-3,5,7,11,14H,4,6,8-10,12H2,1H3,(H,20,21)
• InChIKey: ZBXQKIFFQWIIIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.118662
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.317008
• LogD (pH = 7.4): 4.316196
• Log P: 4.317019
• 摩尔折射率: 94.0018 cm^3
• 极化性: 35.337364 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: 3.72
• LOG S: -4.8
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4