1-(2-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-2-oxoethyl)-1,2-dihydropyrimidin-2-one

• ChemBase编号: 366904
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: c1(=O)n(CC(=O)N2CC(CCc3ccc(F)cc3)CCC2)cccn1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)Cn1cccnc1=O
• InChI: InChI=1S/C19H22FN3O2/c20-17-8-6-15(7-9-17)4-5-16-3-1-11-22(13-16)18(24)14-23-12-2-10-21-19(23)25/h2,6-10,12,16H,1,3-5,11,13-14H2
• InChIKey: RKBKMDQFMGSLQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.234991
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0766444
• LogD (pH = 7.4): 2.0766447
• Log P: 2.0766447
• 摩尔折射率: 93.8027 cm^3
• 极化性: 35.321487 Å^3
• 极化表面积: 52.98 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: 0
• Log P: 2.45
• LOG S: -3.8
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5