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

• ChemBase编号: 660716
• 分子式: C21H24F2N2O2
• 平均质量: 374.4242664
• 单一同位素质量: 374.18058446
• SMILES: C1(C(=O)N(Cc2cc(c(cc2)F)F)CCC1)(CN(Cc1ccccc1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1ccc(c(c1)F)F)Cc1ccccc1
• InChI: InChI=1S/C21H24F2N2O2/c1-24(13-16-6-3-2-4-7-16)15-21(27)10-5-11-25(20(21)26)14-17-8-9-18(22)19(23)12-17/h2-4,6-9,12,27H,5,10-11,13-15H2,1H3
• InChIKey: WHKWJLZVCRMQIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[benzyl(methyl)amino]methyl}-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-{[benzyl(methyl)amino]methyl}-1-[(3,4-difluorophenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-{[benzyl(methyl)amino]methyl}-1-(3,4-difluorobenzyl)-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): -0.07294186
• LogD (pH = 7.4): 1.583248
• Log P: 3.0465221
• 摩尔折射率: 100.8896 cm^3
• 极化性: 38.44999 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: 3.76
• LOG S: -3.33
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6