1-[(2-fluorophenyl)methyl]-3-hydroxy-3-{[methyl(pyridin-2-ylmethyl)amino]methyl}piperidin-2-one

• ChemBase编号: 759224
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: C1(C(=O)N(Cc2c(F)cccc2)CCC1)(CN(Cc1ncccc1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)Cc1ccccc1F)Cc1ccccn1
• InChI: InChI=1S/C20H24FN3O2/c1-23(14-17-8-4-5-11-22-17)15-20(26)10-6-12-24(19(20)25)13-16-7-2-3-9-18(16)21/h2-5,7-9,11,26H,6,10,12-15H2,1H3
• InChIKey: AORQVVJWBLDDHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-3-hydroxy-3-{[methyl(pyridin-2-ylmethyl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-3-hydroxy-3-{[methyl(pyridin-2-ylmethyl)amino]methyl}piperidin-2-one
• 别名: 1-(2-fluorobenzyl)-3-hydroxy-3-{[methyl(2-pyridinylmethyl)amino]methyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.441051
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15662636
• LogD (pH = 7.4): 1.4507923
• Log P: 1.7676196
• 摩尔折射率: 97.9941 cm^3
• 极化性: 37.878754 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -2.43
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6