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

• ChemBase编号: 317384
• 分子式: C21H24FNO2
• 平均质量: 341.4191632
• 单一同位素质量: 341.17910723
• SMILES: C(=O)(N1CC(Cc2ccc(F)cc2)(CO)CCC1)c1c(C)cccc1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ccccc1C)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H24FNO2/c1-16-5-2-3-6-19(16)20(25)23-12-4-11-21(14-23,15-24)13-17-7-9-18(22)10-8-17/h2-3,5-10,24H,4,11-15H2,1H3
• InChIKey: KGVFLIJORYENCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.059616
• 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: 36.95084 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: 2.91
• LOG S: -4.43
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4