{2-[2-(4-fluorophenyl)piperidin-1-yl]-2-oxoethyl}urea

• ChemBase编号: 536888
• 分子式: C14H18FN3O2
• 平均质量: 279.3100232
• 单一同位素质量: 279.13830505
• SMILES: N1(C(=O)CNC(=O)N)C(c2ccc(cc2)F)CCCC1
• Canonical SMILES: NC(=O)NCC(=O)N1CCCCC1c1ccc(cc1)F
• InChI: InChI=1S/C14H18FN3O2/c15-11-6-4-10(5-7-11)12-3-1-2-8-18(12)13(19)9-17-14(16)20/h4-7,12H,1-3,8-9H2,(H3,16,17,20)
• InChIKey: GGUSRPPSXWPFFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[2-(4-fluorophenyl)piperidin-1-yl]-2-oxoethyl}urea
• IUPAC传统名: 2-[2-(4-fluorophenyl)piperidin-1-yl]-2-oxoethylurea
• 别名: N-{2-[2-(4-fluorophenyl)-1-piperidinyl]-2-oxoethyl}urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.264174
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.7555433
• LogD (pH = 7.4): 0.75554323
• Log P: 0.7555433
• 摩尔折射率: 72.3807 cm^3
• 极化性: 27.605103 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.18
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3