1-[2-(3-fluorophenyl)piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethan-1-one

• ChemBase编号: 494090
• 分子式: C20H22FNO2
• 平均质量: 327.3925832
• 单一同位素质量: 327.16345717
• SMILES: N1(C(=O)Cc2ccc(cc2)CO)C(c2cc(F)ccc2)CCCC1
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1CCCCC1c1cccc(c1)F
• InChI: InChI=1S/C20H22FNO2/c21-18-5-3-4-17(13-18)19-6-1-2-11-22(19)20(24)12-15-7-9-16(14-23)10-8-15/h3-5,7-10,13,19,23H,1-2,6,11-12,14H2
• InChIKey: VLQJESNQOGICNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[2-(3-fluorophenyl)piperidin-1-yl]-2-[4-(hydroxymethyl)phenyl]ethanone
• 别名: (4-{2-[2-(3-fluorophenyl)-1-piperidinyl]-2-oxoethyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 15.007479
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.261362
• LogD (pH = 7.4): 3.261362
• Log P: 3.261362
• 摩尔折射率: 92.4383 cm^3
• 极化性: 35.39229 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: 2.9
• LOG S: -4.06
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4