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

• ChemBase编号: 534208
• 分子式: C22H25FN4O2
• 平均质量: 396.4579032
• 单一同位素质量: 396.19615428
• SMILES: c1(c(c2c(cc(cc2)OC)F)n[nH]c1)CN1CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CN1CCC(CC1)C(c1ccccn1)O
• InChI: InChI=1S/C22H25FN4O2/c1-29-17-5-6-18(19(23)12-17)21-16(13-25-26-21)14-27-10-7-15(8-11-27)22(28)20-4-2-3-9-24-20/h2-6,9,12-13,15,22,28H,7-8,10-11,14H2,1H3,(H,25,26)
• InChIKey: POFCKSGHOVJTGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.46542
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.31372613
• LogD (pH = 7.4): 2.1085215
• Log P: 2.8158221
• 摩尔折射率: 109.953 cm^3
• 极化性: 43.250336 Å^3
• 极化表面积: 74.27 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: 5
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.54
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 5