1-[1-(2-fluoro-6-methoxybenzoyl)piperidin-4-yl]-2-phenylethan-1-ol

• ChemBase编号: 840757
• 分子式: C21H24FNO3
• 平均质量: 357.4185632
• 单一同位素质量: 357.17402185
• SMILES: C(=O)(c1c(F)cccc1OC)N1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: COc1cccc(c1C(=O)N1CCC(CC1)C(Cc1ccccc1)O)F
• InChI: InChI=1S/C21H24FNO3/c1-26-19-9-5-8-17(22)20(19)21(25)23-12-10-16(11-13-23)18(24)14-15-6-3-2-4-7-15/h2-9,16,18,24H,10-14H2,1H3
• InChIKey: WQHSUBOPYZIRRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-fluoro-6-methoxybenzoyl)piperidin-4-yl]-2-phenylethan-1-ol
• IUPAC传统名: 1-[1-(2-fluoro-6-methoxybenzoyl)piperidin-4-yl]-2-phenylethanol
• 别名: 1-[1-(2-fluoro-6-methoxybenzoyl)-4-piperidinyl]-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.834474
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1078305
• LogD (pH = 7.4): 3.1078305
• Log P: 3.1078308
• 摩尔折射率: 99.1895 cm^3
• 极化性: 37.644054 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: 3
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.61
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5