1-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-[2-(1H-imidazol-1-yl)ethyl]piperidine

• ChemBase编号: 357997
• 分子式: C20H24FN5
• 平均质量: 353.4364632
• 单一同位素质量: 353.20157401
• SMILES: n1(ncc(c1)CN1C(CCn2cncc2)CCCC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1)CN1CCCCC1CCn1cncc1
• InChI: InChI=1S/C20H24FN5/c21-18-4-3-6-20(12-18)26-15-17(13-23-26)14-25-9-2-1-5-19(25)7-10-24-11-8-22-16-24/h3-4,6,8,11-13,15-16,19H,1-2,5,7,9-10,14H2
• InChIKey: YRPYMLSXGIQGPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-[2-(1H-imidazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}-2-[2-(imidazol-1-yl)ethyl]piperidine
• 别名: 1-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-[2-(1H-imidazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.30898273
• LogD (pH = 7.4): 1.6073835
• Log P: 3.0201828
• 摩尔折射率: 101.7969 cm^3
• 极化性: 38.909973 Å^3
• 极化表面积: 38.88 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: 3
• 质子供体: 0
• Log P: 2.53
• LOG S: -2.93
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6