1-(4-chloro-1H-pyrazole-3-carbonyl)-3-[2-(2,6-difluorophenyl)ethyl]piperidine

• ChemBase编号: 539470
• 分子式: C17H18ClF2N3O
• 平均质量: 353.7941264
• 单一同位素质量: 353.11064633
• SMILES: c1(C(=O)N2CC(CCc3c(F)cccc3F)CCC2)c(c[nH]n1)Cl
• Canonical SMILES: Fc1cccc(c1CCC1CCCN(C1)C(=O)c1n[nH]cc1Cl)F
• InChI: InChI=1S/C17H18ClF2N3O/c18-13-9-21-22-16(13)17(24)23-8-2-3-11(10-23)6-7-12-14(19)4-1-5-15(12)20/h1,4-5,9,11H,2-3,6-8,10H2,(H,21,22)
• InChIKey: BEJYAPFBFNRWHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-1H-pyrazole-3-carbonyl)-3-[2-(2,6-difluorophenyl)ethyl]piperidine
• IUPAC传统名: 1-(4-chloro-1H-pyrazole-3-carbonyl)-3-[2-(2,6-difluorophenyl)ethyl]piperidine
• 别名: 1-[(4-chloro-1H-pyrazol-3-yl)carbonyl]-3-[2-(2,6-difluorophenyl)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): 4.0889907
• LogD (pH = 7.4): 4.088178
• Log P: 4.089001
• 摩尔折射率: 89.3934 cm^3
• 极化性: 33.04188 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: 3.4
• LOG S: -4.68
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4