(2-oxo-2-{4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl}ethyl)urea

• ChemBase编号: 744885
• 分子式: C15H18F3N3O3
• 平均质量: 345.3169296
• 单一同位素质量: 345.13002611
• SMILES: C(c1cc(OC2CCN(C(=O)CNC(=O)N)CC2)ccc1)(F)(F)F
• Canonical SMILES: NC(=O)NCC(=O)N1CCC(CC1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H18F3N3O3/c16-15(17,18)10-2-1-3-12(8-10)24-11-4-6-21(7-5-11)13(22)9-20-14(19)23/h1-3,8,11H,4-7,9H2,(H3,19,20,23)
• InChIKey: CVBYVZVVVSCNGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-oxo-2-{4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl}ethyl)urea
• IUPAC传统名: 2-oxo-2-{4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl}ethylurea
• 别名: N-(2-oxo-2-{4-[3-(trifluoromethyl)phenoxy]-1-piperidinyl}ethyl)urea (non-preferred name)

理论计算性质

Provided by Chembridge

• LOG S: -3.14
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 1.67

JChem

• 摩尔折射率: 79.6974 cm^3
• 极化性: 29.846367 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
• Acid pKa: 14.5737505
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5082947
• LogD (pH = 7.4): 0.5082947
• Log P: 0.5082947