1-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-3-[2-(prop-2-en-1-yloxy)phenyl]urea

• ChemBase编号: 560892
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(=O)(Nc1c(OCC=C)cccc1)NCC(N1CCCCC1)c1cnccc1
• Canonical SMILES: C=CCOc1ccccc1NC(=O)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C22H28N4O2/c1-2-15-28-21-11-5-4-10-19(21)25-22(27)24-17-20(18-9-8-12-23-16-18)26-13-6-3-7-14-26/h2,4-5,8-12,16,20H,1,3,6-7,13-15,17H2,(H2,24,25,27)
• InChIKey: VSHJHGZEMQCZKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-3-[2-(prop-2-en-1-yloxy)phenyl]urea
• IUPAC传统名: 1-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-3-[2-(prop-2-en-1-yloxy)phenyl]urea
• 别名: N-[2-(allyloxy)phenyl]-N'-(2-piperidin-1-yl-2-pyridin-3-ylethyl)urea

理论计算性质

JChem

• Acid pKa: 11.9790945
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8949814
• LogD (pH = 7.4): 2.6100674
• Log P: 3.1102438
• 摩尔折射率: 112.4073 cm^3
• 极化性: 42.844414 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.25
• LOG S: -3.45
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 8