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

• ChemBase编号: 556835
• 分子式: C23H26FN3O2
• 平均质量: 395.4698432
• 单一同位素质量: 395.20090531
• SMILES: c1(c(c2c(cc(cc2)OC)F)n[nH]c1)CN1CCC(C(c2ccccc2)O)CC1
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CN1CCC(CC1)C(c1ccccc1)O
• InChI: InChI=1S/C23H26FN3O2/c1-29-19-7-8-20(21(24)13-19)22-18(14-25-26-22)15-27-11-9-17(10-12-27)23(28)16-5-3-2-4-6-16/h2-8,13-14,17,23,28H,9-12,15H2,1H3,(H,25,26)
• InChIKey: DWBPXMFGWBUCNA-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)(phenyl)methanol
• IUPAC传统名: (1-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)(phenyl)methanol
• 别名: (1-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)(phenyl)methanol

理论计算性质

JChem

• Acid pKa: 13.914258
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.181556
• LogD (pH = 7.4): 2.955571
• Log P: 3.7998335
• 摩尔折射率: 112.557 cm^3
• 极化性: 44.151577 Å^3
• 极化表面积: 61.38 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: 4
• 质子供体: 2
• Log P: 3.5
• LOG S: -3.95
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 5