2-{[3-(2,5-difluorobenzoyl)piperidin-1-yl]methyl}-4-methoxyphenol

• ChemBase编号: 388370
• 分子式: C20H21F2NO3
• 平均质量: 361.3824464
• 单一同位素质量: 361.14894998
• SMILES: c1(C(=O)C2CN(Cc3c(ccc(c3)OC)O)CCC2)c(ccc(c1)F)F
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1)C(=O)c1cc(F)ccc1F)O
• InChI: InChI=1S/C20H21F2NO3/c1-26-16-5-7-19(24)14(9-16)12-23-8-2-3-13(11-23)20(25)17-10-15(21)4-6-18(17)22/h4-7,9-10,13,24H,2-3,8,11-12H2,1H3
• InChIKey: ACNSACAFQDCKCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(2,5-difluorobenzoyl)piperidin-1-yl]methyl}-4-methoxyphenol
• IUPAC传统名: 2-{[3-(2,5-difluorobenzoyl)piperidin-1-yl]methyl}-4-methoxyphenol
• 别名: (2,5-difluorophenyl)[1-(2-hydroxy-5-methoxybenzyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 9.192963
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3818859
• LogD (pH = 7.4): 3.110529
• Log P: 3.4386227
• 摩尔折射率: 95.5226 cm^3
• 极化性: 36.144287 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.45
• LOG S: -3.59
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4