[1-(4-fluorobenzoyl)-3-[(2-methylphenyl)methyl]piperidin-3-yl]methanol

• ChemBase编号: 463436
• 分子式: C21H24FNO2
• 平均质量: 341.4191632
• 单一同位素质量: 341.17910723
• SMILES: N1(C(=O)c2ccc(cc2)F)CC(Cc2c(C)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ccc(cc1)F)Cc1ccccc1C
• InChI: InChI=1S/C21H24FNO2/c1-16-5-2-3-6-18(16)13-21(15-24)11-4-12-23(14-21)20(25)17-7-9-19(22)10-8-17/h2-3,5-10,24H,4,11-15H2,1H3
• InChIKey: CVKKPQAIYUORPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(4-fluorobenzoyl)-3-[(2-methylphenyl)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [1-(4-fluorobenzoyl)-3-[(2-methylphenyl)methyl]piperidin-3-yl]methanol
• 别名: [1-(4-fluorobenzoyl)-3-(2-methylbenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.059603
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8183026
• LogD (pH = 7.4): 3.8183029
• Log P: 3.8183029
• 摩尔折射率: 97.6698 cm^3
• 极化性: 36.949585 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.45
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4