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

• ChemBase编号: 551594
• 分子式: C21H22F2N4O
• 平均质量: 384.4223864
• 单一同位素质量: 384.17616778
• SMILES: c1(c(c2c(cc(cc2)F)F)n[nH]c1)CN1CCC(C(c2cnccc2)O)CC1
• Canonical SMILES: Fc1ccc(c(c1)F)c1n[nH]cc1CN1CCC(CC1)C(c1cccnc1)O
• InChI: InChI=1S/C21H22F2N4O/c22-17-3-4-18(19(23)10-17)20-16(12-25-26-20)13-27-8-5-14(6-9-27)21(28)15-2-1-7-24-11-15/h1-4,7,10-12,14,21,28H,5-6,8-9,13H2,(H,25,26)
• InChIKey: NQLOICPBARVPAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.770152
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.37183666
• LogD (pH = 7.4): 2.1713684
• Log P: 2.8825343
• 摩尔折射率: 104.1533 cm^3
• 极化性: 40.392853 Å^3
• 极化表面积: 65.04 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: 2
• Log P: 2.1
• LOG S: -3.81
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 5