(2-oxo-2-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}ethyl)urea

• ChemBase编号: 843423
• 分子式: C16H18F3N3O3
• 平均质量: 357.3276296
• 单一同位素质量: 357.13002611
• SMILES: N1(C(=O)CNC(=O)N)CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: NC(=O)NCC(=O)N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H18F3N3O3/c17-16(18,19)12-5-1-3-10(7-12)14(24)11-4-2-6-22(9-11)13(23)8-21-15(20)25/h1,3,5,7,11H,2,4,6,8-9H2,(H3,20,21,25)
• InChIKey: FWBOUHULLZHXIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-oxo-2-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}ethyl)urea
• IUPAC传统名: 2-oxo-2-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}ethylurea
• 别名: N-(2-oxo-2-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}ethyl)urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.480512
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8393407
• LogD (pH = 7.4): 0.8393406
• Log P: 0.8393407
• 摩尔折射率: 83.7582 cm^3
• 极化性: 31.052254 Å^3
• 极化表面积: 92.5 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: 1.41
• LOG S: -3.01
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 4