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

• ChemBase编号: 428253
• 分子式: C21H24FNO3
• 平均质量: 357.4185632
• 单一同位素质量: 357.17402185
• SMILES: N1(C(=O)Cc2ccc(cc2)CO)CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1CCCC(C1)COc1ccc(cc1)F
• InChI: InChI=1S/C21H24FNO3/c22-19-7-9-20(10-8-19)26-15-18-2-1-11-23(13-18)21(25)12-16-3-5-17(14-24)6-4-16/h3-10,18,24H,1-2,11-15H2
• InChIKey: MKOCLVKPEJMBRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.00748
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7811244
• LogD (pH = 7.4): 2.7811244
• Log P: 2.7811246
• 摩尔折射率: 98.7169 cm^3
• 极化性: 37.924076 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.29
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6