5-[2-(4-fluorophenyl)piperidine-1-carbonyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 840653
• 分子式: C16H16FN3O2
• 平均质量: 301.3155432
• 单一同位素质量: 301.12265499
• SMILES: c1(C(=O)N2C(c3ccc(cc3)F)CCCC2)c(=O)[nH]cnc1
• Canonical SMILES: Fc1ccc(cc1)C1CCCCN1C(=O)c1cnc[nH]c1=O
• InChI: InChI=1S/C16H16FN3O2/c17-12-6-4-11(5-7-12)14-3-1-2-8-20(14)16(22)13-9-18-10-19-15(13)21/h4-7,9-10,14H,1-3,8H2,(H,18,19,21)
• InChIKey: GXSFABCGHKFFNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.903326
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4470239
• LogD (pH = 7.4): 1.4353102
• Log P: 1.4471782
• 摩尔折射率: 79.1903 cm^3
• 极化性: 29.894371 Å^3
• 极化表面积: 61.77 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: 1
• Log P: 0.4
• LOG S: -1.74
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 2