1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-2-(3-methoxypropyl)piperidine

• ChemBase编号: 413696
• 分子式: C19H26FN3O
• 平均质量: 331.4276432
• 单一同位素质量: 331.20599069
• SMILES: c1(c(n2nccc2)ccc(c1)F)CN1C(CCCOC)CCCC1
• Canonical SMILES: COCCCC1CCCCN1Cc1cc(F)ccc1n1cccn1
• InChI: InChI=1S/C19H26FN3O/c1-24-13-4-7-18-6-2-3-11-22(18)15-16-14-17(20)8-9-19(16)23-12-5-10-21-23/h5,8-10,12,14,18H,2-4,6-7,11,13,15H2,1H3
• InChIKey: UKIQOHQHEZDLAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-2-(3-methoxypropyl)piperidine
• IUPAC传统名: 1-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}-2-(3-methoxypropyl)piperidine
• 别名: 1-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-2-(3-methoxypropyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.37457186
• LogD (pH = 7.4): 1.9603043
• Log P: 3.5836432
• 摩尔折射率: 95.5445 cm^3
• 极化性: 36.95502 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.06
• LOG S: -3.22
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7