6-{[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 614806
• 分子式: C23H22FN3O3
• 平均质量: 407.4374832
• 单一同位素质量: 407.1645198
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CN1CC(C(=O)c2cc(c(cc2)c2ccccc2)F)CCC1
• Canonical SMILES: O=c1cc(CN2CCCC(C2)C(=O)c2ccc(c(c2)F)c2ccccc2)[nH]c(=O)[nH]1
• InChI: InChI=1S/C23H22FN3O3/c24-20-11-16(8-9-19(20)15-5-2-1-3-6-15)22(29)17-7-4-10-27(13-17)14-18-12-21(28)26-23(30)25-18/h1-3,5-6,8-9,11-12,17H,4,7,10,13-14H2,(H2,25,26,28,30)
• InChIKey: PVXSLXFNVOMLIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-{[3-(3-fluoro-4-phenylbenzoyl)piperidin-1-yl]methyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-({3-[(2-fluorobiphenyl-4-yl)carbonyl]piperidin-1-yl}methyl)pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.689542
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4367887
• LogD (pH = 7.4): 2.6764057
• Log P: 2.7818027
• 摩尔折射率: 112.4565 cm^3
• 极化性: 43.482357 Å^3
• 极化表面积: 78.51 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: 4
• 质子供体: 2
• Log P: 4.33
• LOG S: -5.87
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 5