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

• ChemBase编号: 477759
• 分子式: C16H20F3N3O2
• 平均质量: 343.3441096
• 单一同位素质量: 343.15076156
• SMILES: C(c1cc(C(=O)C2CN(CCNC(=O)N)CCC2)ccc1)(F)(F)F
• Canonical SMILES: NC(=O)NCCN1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H20F3N3O2/c17-16(18,19)13-5-1-3-11(9-13)14(23)12-4-2-7-22(10-12)8-6-21-15(20)24/h1,3,5,9,12H,2,4,6-8,10H2,(H3,20,21,24)
• InChIKey: YOENFJKXOORTHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.908176
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.08976093
• LogD (pH = 7.4): 1.4712516
• Log P: 1.7395923
• 摩尔折射率: 84.0771 cm^3
• 极化性: 31.236795 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.51
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5