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

• ChemBase编号: 765379
• 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(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1cnc([nH]c1=O)C(C)C
• InChI: InChI=1S/C21H26FN3O2/c1-14(2)19-23-12-18(20(26)24-19)21(27)25-11-3-4-16(13-25)6-5-15-7-9-17(22)10-8-15/h7-10,12,14,16H,3-6,11,13H2,1-2H3,(H,23,24,26)
• InChIKey: PNNJMSGJKOPPDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{3-[2-(4-fluorophenyl)ethyl]piperidine-1-carbonyl}-2-isopropyl-3H-pyrimidin-4-one
• 别名: 5-({3-[2-(4-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): 3.3429341
• LogD (pH = 7.4): 3.332451
• Log P: 3.343073
• 摩尔折射率: 102.368 cm^3
• 极化性: 38.992085 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