2-methyl-5-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 476398
• 分子式: C21H23F3N2O2
• 平均质量: 392.4147296
• 单一同位素质量: 392.17116265
• SMILES: c1(C(=O)N2CC(CCc3c(C(F)(F)F)cccc3)CCC2)c(=O)cc([nH]c1)C
• Canonical SMILES: O=c1cc(C)[nH]cc1C(=O)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H23F3N2O2/c1-14-11-19(27)17(12-25-14)20(28)26-10-4-5-15(13-26)8-9-16-6-2-3-7-18(16)21(22,23)24/h2-3,6-7,11-12,15H,4-5,8-10,13H2,1H3,(H,25,27)
• InChIKey: LKGFDZOLDXZUHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-methyl-5-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)-1H-pyridin-4-one
• 别名: 2-methyl-5-[(3-{2-[2-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)carbonyl]-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 12.123677
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.819605
• LogD (pH = 7.4): 3.819598
• Log P: 3.8196058
• 摩尔折射率: 103.0097 cm^3
• 极化性: 37.549572 Å^3
• 极化表面积: 49.41 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: 2.74
• LOG S: -4.4
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 5