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

• ChemBase编号: 452007
• 分子式: C21H23FN4O2
• 平均质量: 382.4313232
• 单一同位素质量: 382.18050422
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)OC)F)CN1CCC(c2cnccc2)(CC1)O
• Canonical SMILES: COc1ccc(cc1F)c1n[nH]cc1CN1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C21H23FN4O2/c1-28-19-5-4-15(11-18(19)22)20-16(12-24-25-20)14-26-9-6-21(27,7-10-26)17-3-2-8-23-13-17/h2-5,8,11-13,27H,6-7,9-10,14H2,1H3,(H,24,25)
• InChIKey: CXQLRJZSWMWZPU-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}-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC传统名: 1-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-{[3-(3-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-(3-pyridinyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.70562
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6684914
• LogD (pH = 7.4): 1.129057
• Log P: 1.985562
• 摩尔折射率: 105.8015 cm^3
• 极化性: 41.40194 Å^3
• 极化表面积: 74.27 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: 5
• 质子供体: 2
• Log P: 1.4
• LOG S: -3.63
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 4