1-[(2-fluorophenyl)methyl]-3-hydroxy-3-({[(6-methylpyridin-2-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 336255
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: C1(=O)N(Cc2c(F)cccc2)CCCC1(O)CNCc1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)CNCC1(O)CCCN(C1=O)Cc1ccccc1F
• InChI: InChI=1S/C20H24FN3O2/c1-15-6-4-8-17(23-15)12-22-14-20(26)10-5-11-24(19(20)25)13-16-7-2-3-9-18(16)21/h2-4,6-9,22,26H,5,10-14H2,1H3
• InChIKey: HDTYSIGHGOAHKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-3-hydroxy-3-({[(6-methylpyridin-2-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-3-hydroxy-3-({[(6-methylpyridin-2-yl)methyl]amino}methyl)piperidin-2-one
• 别名: 1-(2-fluorobenzyl)-3-hydroxy-3-({[(6-methyl-2-pyridinyl)methyl]amino}methyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.449506
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.54478425
• LogD (pH = 7.4): 1.1122115
• Log P: 1.5159419
• 摩尔折射率: 97.2909 cm^3
• 极化性: 37.803646 Å^3
• 极化表面积: 65.46 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: 2
• Log P: 2.15
• LOG S: -4.02
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6