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

• ChemBase编号: 658491
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N1CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1cnc([nH]c1=O)C
• InChI: InChI=1S/C19H22FN3O2/c1-13-21-11-17(18(24)22-13)19(25)23-10-2-3-15(12-23)5-4-14-6-8-16(20)9-7-14/h6-9,11,15H,2-5,10,12H2,1H3,(H,21,22,24)
• InChIKey: ZDSBTYGWQJWZMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-2-methyl-3H-pyrimidin-4-one
• 别名: 5-({3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}carbonyl)-2-methyl-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): 2.099429
• LogD (pH = 7.4): 2.0902503
• Log P: 2.099551
• 摩尔折射率: 93.1666 cm^3
• 极化性: 35.321487 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.29
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4