1-[1-(5-fluoro-2-methylbenzoyl)piperidin-4-yl]-2-phenylethan-1-ol

• ChemBase编号: 381512
• 分子式: C21H24FNO2
• 平均质量: 341.4191632
• 单一同位素质量: 341.17910723
• SMILES: C(=O)(c1c(ccc(c1)F)C)N1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1cc(F)ccc1C)Cc1ccccc1
• InChI: InChI=1S/C21H24FNO2/c1-15-7-8-18(22)14-19(15)21(25)23-11-9-17(10-12-23)20(24)13-16-5-3-2-4-6-16/h2-8,14,17,20,24H,9-13H2,1H3
• InChIKey: BQLJHZLROGNZJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(5-fluoro-2-methylbenzoyl)piperidin-4-yl]-2-phenylethan-1-ol
• IUPAC传统名: 1-[1-(5-fluoro-2-methylbenzoyl)piperidin-4-yl]-2-phenylethanol
• 别名: 1-[1-(5-fluoro-2-methylbenzoyl)-4-piperidinyl]-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.834474
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.778923
• LogD (pH = 7.4): 3.7789233
• Log P: 3.7789233
• 摩尔折射率: 97.7675 cm^3
• 极化性: 36.874603 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: 2.87
• LOG S: -4.14
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4