(1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(2-phenoxyethyl)piperidin-4-yl)methanol

• ChemBase编号: 646662
• 分子式: C24H28FN3O2
• 平均质量: 409.4964232
• 单一同位素质量: 409.21655537
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CCC(CC1)(CO)CCOc1ccccc1
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C24H28FN3O2/c25-21-8-6-19(7-9-21)23-20(16-26-27-23)17-28-13-10-24(18-29,11-14-28)12-15-30-22-4-2-1-3-5-22/h1-9,16,29H,10-15,17-18H2,(H,26,27)
• InChIKey: MNICZUNCGPNUTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.404144
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.87336665
• LogD (pH = 7.4): 2.5810266
• Log P: 3.893307
• 摩尔折射率: 116.9987 cm^3
• 极化性: 45.99449 Å^3
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.67
• LOG S: -3.13
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 8