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

• ChemBase编号: 529869
• 分子式: C24H28FN3O2
• 平均质量: 409.4964232
• 单一同位素质量: 409.21655537
• SMILES: n1(ncc(c1)CN1CCC(Cc2ccc(cc2)OC)(CC1)CO)c1ccc(cc1)F
• Canonical SMILES: OCC1(CCN(CC1)Cc1cnn(c1)c1ccc(cc1)F)Cc1ccc(cc1)OC
• InChI: InChI=1S/C24H28FN3O2/c1-30-23-8-2-19(3-9-23)14-24(18-29)10-12-27(13-11-24)16-20-15-26-28(17-20)22-6-4-21(25)5-7-22/h2-9,15,17,29H,10-14,16,18H2,1H3
• InChIKey: BLJKGGOIKGJVPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0110096
• LogD (pH = 7.4): 2.7832437
• Log P: 3.7205255
• 摩尔折射率: 117.2784 cm^3
• 极化性: 45.233448 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.96
• LOG S: -4.33
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6