1-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-2-phenylethan-1-ol

• ChemBase编号: 456825
• 分子式: C20H21F2NO2
• 平均质量: 345.3830464
• 单一同位素质量: 345.15403536
• SMILES: c1(C(=O)N2CCC(C(Cc3ccccc3)O)CC2)c(cc(cc1)F)F
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1ccc(cc1F)F)Cc1ccccc1
• InChI: InChI=1S/C20H21F2NO2/c21-16-6-7-17(18(22)13-16)20(25)23-10-8-15(9-11-23)19(24)12-14-4-2-1-3-5-14/h1-7,13,15,19,24H,8-12H2
• InChIKey: RTSNNGXJEMVMLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-2-phenylethan-1-ol
• IUPAC传统名: 1-[1-(2,4-difluorobenzoyl)piperidin-4-yl]-2-phenylethanol
• 别名: 1-[1-(2,4-difluorobenzoyl)-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): 3.4082038
• LogD (pH = 7.4): 3.4082038
• Log P: 3.4082038
• 摩尔折射率: 92.9427 cm^3
• 极化性: 34.809757 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: 2.05
• LOG S: -3.47
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4