5-(2-{4-[(2-fluorophenyl)methyl]piperidin-1-yl}-2-oxoethyl)-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 425467
• 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)CC(=O)N1CCC(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Cc1ccccc1F)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C19H22FN3O2/c1-13-21-12-16(19(25)22-13)11-18(24)23-8-6-14(7-9-23)10-15-4-2-3-5-17(15)20/h2-5,12,14H,6-11H2,1H3,(H,21,22,25)
• InChIKey: IFERQPYNIZBCBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{4-[(2-fluorophenyl)methyl]piperidin-1-yl}-2-oxoethyl)-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-(2-{4-[(2-fluorophenyl)methyl]piperidin-1-yl}-2-oxoethyl)-2-methyl-3H-pyrimidin-4-one
• 别名: 5-{2-[4-(2-fluorobenzyl)-1-piperidinyl]-2-oxoethyl}-2-methyl-4(3H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 9.2351465
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5095471
• LogD (pH = 7.4): 1.5040834
• Log P: 1.5096627
• 摩尔折射率: 93.1918 cm^3
• 极化性: 35.32303 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: 2.35
• LOG S: -3.71
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4