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

• ChemBase编号: 618356
• 分子式: C17H24FN3O2
• 平均质量: 321.3897632
• 单一同位素质量: 321.18525524
• SMILES: C(=O)(NCC(=O)N1CCC(Cc2c(F)cccc2)CC1)N(C)C
• Canonical SMILES: O=C(N(C)C)NCC(=O)N1CCC(CC1)Cc1ccccc1F
• InChI: InChI=1S/C17H24FN3O2/c1-20(2)17(23)19-12-16(22)21-9-7-13(8-10-21)11-14-5-3-4-6-15(14)18/h3-6,13H,7-12H2,1-2H3,(H,19,23)
• InChIKey: YKZLXANJMVJGIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.570527
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.284047
• LogD (pH = 7.4): 1.2840469
• Log P: 1.284047
• 摩尔折射率: 87.1359 cm^3
• 极化性: 33.02849 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.67
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4