{2-[3-(3-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}urea

• ChemBase编号: 454948
• 分子式: C15H20FN3O3
• 平均质量: 309.3360032
• 单一同位素质量: 309.14886974
• SMILES: N1(C(=O)CNC(=O)N)CC(COc2cc(F)ccc2)CCC1
• Canonical SMILES: NC(=O)NCC(=O)N1CCCC(C1)COc1cccc(c1)F
• InChI: InChI=1S/C15H20FN3O3/c16-12-4-1-5-13(7-12)22-10-11-3-2-6-19(9-11)14(20)8-18-15(17)21/h1,4-5,7,11H,2-3,6,8-10H2,(H3,17,18,21)
• InChIKey: LMQCPGLAXRSIDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[3-(3-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}urea
• IUPAC传统名: 2-[3-(3-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethylurea
• 别名: N-(2-{3-[(3-fluorophenoxy)methyl]-1-piperidinyl}-2-oxoethyl)urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.590614
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.27530566
• LogD (pH = 7.4): 0.27530563
• Log P: 0.27530566
• 摩尔折射率: 78.6593 cm^3
• 极化性: 30.160088 Å^3
• 极化表面积: 84.66 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: 3
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.36
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5