(1-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)(1-methyl-1H-imidazol-2-yl)methanol

• ChemBase编号: 859182
• 分子式: C20H24FN5O
• 平均质量: 369.4358632
• 单一同位素质量: 369.19648863
• SMILES: n1(ncc(c1)CN1CCC(C(c2n(ccn2)C)O)CC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1ncc(c1)CN1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C20H24FN5O/c1-24-11-8-22-20(24)19(27)16-6-9-25(10-7-16)13-15-12-23-26(14-15)18-5-3-2-4-17(18)21/h2-5,8,11-12,14,16,19,27H,6-7,9-10,13H2,1H3
• InChIKey: RKWWBHPEQZWDSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)(1-methyl-1H-imidazol-2-yl)methanol
• IUPAC传统名: (1-{[1-(2-fluorophenyl)pyrazol-4-yl]methyl}piperidin-4-yl)(1-methylimidazol-2-yl)methanol
• 别名: (1-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)(1-methyl-1H-imidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.328708
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.516202
• LogD (pH = 7.4): 1.4704804
• Log P: 2.0366254
• 摩尔折射率: 103.2575 cm^3
• 极化性: 39.537178 Å^3
• 极化表面积: 59.11 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: 1.83
• LOG S: -2.45
• 极化表面积: 59.11 Å^2
• 可自由旋转的化学键: 5