2-({3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}methyl)-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 841728
• 分子式: C21H26F2N2O
• 平均质量: 360.4407464
• 单一同位素质量: 360.2013199
• SMILES: c1(c([nH]cc(c1=O)C)CN1CC(CCc2cc(c(cc2)F)F)CCC1)C
• Canonical SMILES: Fc1ccc(cc1F)CCC1CCCN(C1)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C21H26F2N2O/c1-14-11-24-20(15(2)21(14)26)13-25-9-3-4-17(12-25)6-5-16-7-8-18(22)19(23)10-16/h7-8,10-11,17H,3-6,9,12-13H2,1-2H3,(H,24,26)
• InChIKey: ZBHJECSGBOKHTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}methyl)-3,5-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-({3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl}methyl)-3,5-dimethyl-1H-pyridin-4-one
• 别名: 2-({3-[2-(3,4-difluorophenyl)ethyl]-1-piperidinyl}methyl)-3,5-dimethyl-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 13.837921
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7158338
• LogD (pH = 7.4): 3.4863057
• Log P: 4.452446
• 摩尔折射率: 101.7636 cm^3
• 极化性: 37.9834 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.34
• LOG S: -4.53
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 5