5-(piperidine-1-carbonyl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-2-one

• ChemBase编号: 364704
• 分子式: C19H23F3N2O2
• 平均质量: 368.3933296
• 单一同位素质量: 368.17116265
• SMILES: N1(C(=O)CCC(C(=O)N2CCCCC2)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C1CCC(CN1Cc1cccc(c1)C(F)(F)F)C(=O)N1CCCCC1
• InChI: InChI=1S/C19H23F3N2O2/c20-19(21,22)16-6-4-5-14(11-16)12-24-13-15(7-8-17(24)25)18(26)23-9-2-1-3-10-23/h4-6,11,15H,1-3,7-10,12-13H2
• InChIKey: IYGDFORVZXSTBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(piperidine-1-carbonyl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-2-one
• IUPAC传统名: 5-(piperidine-1-carbonyl)-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-2-one
• 别名: 5-(1-piperidinylcarbonyl)-1-[3-(trifluoromethyl)benzyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.560384
• LogD (pH = 7.4): 2.5603848
• Log P: 2.5603848
• 摩尔折射率: 92.1854 cm^3
• 极化性: 34.475574 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.62
• LOG S: -4.12
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4