5-{3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl}-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 779013
• 分子式: C21H25F2N3O2
• 平均质量: 389.4389064
• 单一同位素质量: 389.1914835
• SMILES: c1(c(=O)[nH]c(nc1)C(C)C)C(=O)N1CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C(C)C)N1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C21H25F2N3O2/c1-13(2)19-24-11-16(20(27)25-19)21(28)26-10-4-5-14(12-26)8-9-15-17(22)6-3-7-18(15)23/h3,6-7,11,13-14H,4-5,8-10,12H2,1-2H3,(H,24,25,27)
• InChIKey: PORGPRZCCMUWLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl}-2-(propan-2-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-{3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl}-2-isopropyl-3H-pyrimidin-4-one
• 别名: 5-({3-[2-(2,6-difluorophenyl)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): 3.4856374
• LogD (pH = 7.4): 3.4751532
• Log P: 3.485775
• 摩尔折射率: 102.5844 cm^3
• 极化性: 38.712776 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: 2.83
• LOG S: -4.46
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5