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

• ChemBase编号: 508020
• 分子式: C19H20F3N3O2
• 平均质量: 379.3762096
• 单一同位素质量: 379.15076156
• SMILES: c1(C(=O)N2CC(CCc3c(C(F)(F)F)cccc3)CCC2)c(=O)[nH]cnc1
• Canonical SMILES: O=C(c1cnc[nH]c1=O)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H20F3N3O2/c20-19(21,22)16-6-2-1-5-14(16)8-7-13-4-3-9-25(11-13)18(27)15-10-23-12-24-17(15)26/h1-2,5-6,10,12-13H,3-4,7-9,11H2,(H,23,24,26)
• InChIKey: FSWKWWXHZRINPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.153499
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7859075
• LogD (pH = 7.4): 2.779277
• Log P: 2.7859986
• 摩尔折射率: 94.4334 cm^3
• 极化性: 34.915485 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.48
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5