1-[(4-fluorophenyl)methyl]-3-hydroxy-3-({[(3-methylpyridin-2-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 794891
• 分子式: C20H24FN3O2
• 平均质量: 357.4218632
• 单一同位素质量: 357.18525524
• SMILES: C1(=O)N(Cc2ccc(F)cc2)CCCC1(O)CNCc1ncccc1C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCC(C1=O)(O)CNCc1ncccc1C
• InChI: InChI=1S/C20H24FN3O2/c1-15-4-2-10-23-18(15)12-22-14-20(26)9-3-11-24(19(20)25)13-16-5-7-17(21)8-6-16/h2,4-8,10,22,26H,3,9,11-14H2,1H3
• InChIKey: VDMAJRHLYDOVDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.44955
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2140058
• LogD (pH = 7.4): 1.4588251
• Log P: 1.8979931
• 摩尔折射率: 97.7406 cm^3
• 极化性: 37.80376 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: 2.1
• LOG S: -3.78
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6