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

• ChemBase编号: 449185
• 分子式: C21H26FN3O2
• 平均质量: 371.4484432
• 单一同位素质量: 371.20090531
• SMILES: c1(c(=O)[nH]c(nc1)C(C)C)C(=O)N1CC(CCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C(C)C)N1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C21H26FN3O2/c1-14(2)19-23-12-17(20(26)24-19)21(27)25-11-5-6-15(13-25)9-10-16-7-3-4-8-18(16)22/h3-4,7-8,12,14-15H,5-6,9-11,13H2,1-2H3,(H,23,24,26)
• InChIKey: GUOONNVGTYDNHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.952295
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3429348
• LogD (pH = 7.4): 3.332451
• Log P: 3.343073
• 摩尔折射率: 102.368 cm^3
• 极化性: 38.99381 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: 2.74
• LOG S: -4.25
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5