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

• ChemBase编号: 758534
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)OC)F)CN1CCC(CC1)c1ccncc1
• Canonical SMILES: COc1ccc(cc1F)c1n[nH]cc1CN1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C21H23FN4O/c1-27-20-3-2-17(12-19(20)22)21-18(13-24-25-21)14-26-10-6-16(7-11-26)15-4-8-23-9-5-15/h2-5,8-9,12-13,16H,6-7,10-11,14H2,1H3,(H,24,25)
• InChIKey: IHAPMWCVXFXKHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.471819
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.09911497
• LogD (pH = 7.4): 1.9051362
• Log P: 3.2904496
• 摩尔折射率: 104.3606 cm^3
• 极化性: 40.71078 Å^3
• 极化表面积: 54.04 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: 1
• Log P: 3.03
• LOG S: -3.75
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4