1-{2-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}-3,3-dimethylurea

• ChemBase编号: 514755
• 分子式: C17H24FN3O3
• 平均质量: 337.3891632
• 单一同位素质量: 337.18016986
• SMILES: N1(C(=O)CNC(=O)N(C)C)CC(COc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)OCC1CCCN(C1)C(=O)CNC(=O)N(C)C
• InChI: InChI=1S/C17H24FN3O3/c1-20(2)17(23)19-10-16(22)21-9-3-4-13(11-21)12-24-15-7-5-14(18)6-8-15/h5-8,13H,3-4,9-12H2,1-2H3,(H,19,23)
• InChIKey: CHNQEPXTMZRYEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}-3,3-dimethylurea
• IUPAC传统名: 1-{2-[3-(4-fluorophenoxymethyl)piperidin-1-yl]-2-oxoethyl}-3,3-dimethylurea
• 别名: N'-(2-{3-[(4-fluorophenoxy)methyl]-1-piperidinyl}-2-oxoethyl)-N,N-dimethylurea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.6803875
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7226578
• LogD (pH = 7.4): 0.72265774
• Log P: 0.7226578
• 摩尔折射率: 88.4527 cm^3
• 极化性: 33.815098 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.11
• LOG S: -3.46
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5