2-(dimethylamino)-2-(3-fluorophenyl)-1-(4-hydroxy-4-phenylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 599024
• 分子式: C21H25FN2O2
• 平均质量: 356.4338032
• 单一同位素质量: 356.19000627
• SMILES: C(=O)(N1CCC(CC1)(c1ccccc1)O)C(c1cc(F)ccc1)N(C)C
• Canonical SMILES: Fc1cccc(c1)C(C(=O)N1CCC(CC1)(O)c1ccccc1)N(C)C
• InChI: InChI=1S/C21H25FN2O2/c1-23(2)19(16-7-6-10-18(22)15-16)20(25)24-13-11-21(26,12-14-24)17-8-4-3-5-9-17/h3-10,15,19,26H,11-14H2,1-2H3
• InChIKey: PBZRYAPHFQMZLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-1-(4-hydroxy-4-phenylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-1-(4-hydroxy-4-phenylpiperidin-1-yl)ethanone
• 别名: 1-[(dimethylamino)(3-fluorophenyl)acetyl]-4-phenyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.997462
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8891786
• LogD (pH = 7.4): 2.2211995
• Log P: 2.353995
• 摩尔折射率: 100.4891 cm^3
• 极化性: 38.76228 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.43
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4