1-[(2,4-difluorophenyl)methyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

• ChemBase编号: 500041
• 分子式: C17H21F2N3
• 平均质量: 305.3655464
• 单一同位素质量: 305.17035413
• SMILES: N1(Cc2c(cc(cc2)F)F)C(CCn2nccc2)CCCC1
• Canonical SMILES: Fc1ccc(c(c1)F)CN1CCCCC1CCn1cccn1
• InChI: InChI=1S/C17H21F2N3/c18-15-6-5-14(17(19)12-15)13-21-9-2-1-4-16(21)7-11-22-10-3-8-20-22/h3,5-6,8,10,12,16H,1-2,4,7,9,11,13H2
• InChIKey: SFPBDOPRQBMWCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,4-difluorophenyl)methyl]-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-[(2,4-difluorophenyl)methyl]-2-[2-(pyrazol-1-yl)ethyl]piperidine
• 别名: 1-(2,4-difluorobenzyl)-2-[2-(1H-pyrazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.94376355
• LogD (pH = 7.4): 2.7066567
• Log P: 3.3997204
• 摩尔折射率: 94.7035 cm^3
• 极化性: 31.503962 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.1
• LOG S: -3.07
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5