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

• ChemBase编号: 510507
• 分子式: C20H22F3N3O2
• 平均质量: 393.4027896
• 单一同位素质量: 393.16641162
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N1CC(CCc2c(C(F)(F)F)cccc2)CCC1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C)N1CCCC(C1)CCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H22F3N3O2/c1-13-24-11-16(18(27)25-13)19(28)26-10-4-5-14(12-26)8-9-15-6-2-3-7-17(15)20(21,22)23/h2-3,6-7,11,14H,4-5,8-10,12H2,1H3,(H,24,25,27)
• InChIKey: QYBLYVRMGMSUIJ-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)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-methyl-5-(3-{2-[2-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)-3H-pyrimidin-4-one
• 别名: 2-methyl-5-[(3-{2-[2-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)carbonyl]-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.010824
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.834576
• LogD (pH = 7.4): 2.825397
• Log P: 2.8346975
• 摩尔折射率: 98.9239 cm^3
• 极化性: 36.734318 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: 2.38
• LOG S: -4.1
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5