6-[2-(4-fluorophenyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 596117
• 分子式: C16H16FN3O3
• 平均质量: 317.3149432
• 单一同位素质量: 317.11756961
• SMILES: c1(C(=O)N2C(c3ccc(cc3)F)CCCC2)cc(=O)[nH]c(=O)[nH]1
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1C(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C16H16FN3O3/c17-11-6-4-10(5-7-11)13-3-1-2-8-20(13)15(22)12-9-14(21)19-16(23)18-12/h4-7,9,13H,1-3,8H2,(H2,18,19,21,23)
• InChIKey: SFWAVCMZKZNZMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(4-fluorophenyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[2-(4-fluorophenyl)piperidine-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-{[2-(4-fluorophenyl)-1-piperidinyl]carbonyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 8.812672
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1898438
• LogD (pH = 7.4): 1.1737684
• Log P: 1.1900532
• 摩尔折射率: 81.5314 cm^3
• 极化性: 30.4311 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.07
• LOG S: -2.43
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 2