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

• ChemBase编号: 403167
• 分子式: C19H26F3N5O2
• 平均质量: 413.4372496
• 单一同位素质量: 413.20385976
• SMILES: N1(C(=O)CNC(=O)N)CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: NC(=O)NCC(=O)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H26F3N5O2/c20-19(21,22)14-3-1-4-15(11-14)25-7-9-26(10-8-25)16-5-2-6-27(13-16)17(28)12-24-18(23)29/h1,3-4,11,16H,2,5-10,12-13H2,(H3,23,24,29)
• InChIKey: QZTNSHMMUCXEDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.036957
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0202616
• LogD (pH = 7.4): 0.6583852
• Log P: 1.0785323
• 摩尔折射率: 103.4921 cm^3
• 极化性: 38.341206 Å^3
• 极化表面积: 81.91 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: 1.7
• LOG S: -3.67
• 极化表面积: 81.91 Å^2
• 可自由旋转的化学键: 5