3-{[benzyl(methyl)amino]methyl}-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 315925
• 分子式: C21H25FN2O2
• 平均质量: 356.4338032
• 单一同位素质量: 356.19000627
• SMILES: C1(C(=O)N(Cc2ccc(F)cc2)CCC1)(CN(Cc1ccccc1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1ccc(cc1)F)Cc1ccccc1
• InChI: InChI=1S/C21H25FN2O2/c1-23(14-17-6-3-2-4-7-17)16-21(26)12-5-13-24(20(21)25)15-18-8-10-19(22)11-9-18/h2-4,6-11,26H,5,12-16H2,1H3
• InChIKey: WQACRQILFPDXEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[benzyl(methyl)amino]methyl}-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-{[benzyl(methyl)amino]methyl}-1-[(4-fluorophenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-{[benzyl(methyl)amino]methyl}-1-(4-fluorobenzyl)-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.443039
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2156438
• LogD (pH = 7.4): 1.440546
• Log P: 2.90382
• 摩尔折射率: 100.6732 cm^3
• 极化性: 38.76666 Å^3
• 极化表面积: 43.78 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: 3.68
• LOG S: -3.02
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6