(1-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-2-yl)methanol

• ChemBase编号: 523375
• 分子式: C17H22FN3O2
• 平均质量: 319.3738832
• 单一同位素质量: 319.16960518
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)OC)F)CN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1Cc1c[nH]nc1c1ccc(c(c1)F)OC
• InChI: InChI=1S/C17H22FN3O2/c1-23-16-6-5-12(8-15(16)18)17-13(9-19-20-17)10-21-7-3-2-4-14(21)11-22/h5-6,8-9,14,22H,2-4,7,10-11H2,1H3,(H,19,20)
• InChIKey: ZNARNXNHWUJGIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-2-yl)methanol
• IUPAC传统名: (1-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-2-yl)methanol
• 别名: (1-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 14.382186
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5304118
• LogD (pH = 7.4): 1.1897368
• Log P: 2.456964
• 摩尔折射率: 87.8364 cm^3
• 极化性: 34.55471 Å^3
• 极化表面积: 61.38 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: 4
• 质子供体: 2
• Log P: 2.48
• LOG S: -2.05
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 4