1-[3-(4-methylpiperazin-1-yl)propyl]-3-(6-phenoxypyridin-3-yl)urea

• ChemBase编号: 457277
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: C(=O)(Nc1cnc(Oc2ccccc2)cc1)NCCCN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)CCCNC(=O)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C20H27N5O2/c1-24-12-14-25(15-13-24)11-5-10-21-20(26)23-17-8-9-19(22-16-17)27-18-6-3-2-4-7-18/h2-4,6-9,16H,5,10-15H2,1H3,(H2,21,23,26)
• InChIKey: CBCWTLODCWRROX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-methylpiperazin-1-yl)propyl]-3-(6-phenoxypyridin-3-yl)urea
• IUPAC传统名: 1-[3-(4-methylpiperazin-1-yl)propyl]-3-(6-phenoxypyridin-3-yl)urea
• 别名: N-[3-(4-methylpiperazin-1-yl)propyl]-N'-(6-phenoxypyridin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 12.475728
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.96259904
• LogD (pH = 7.4): 0.7917336
• Log P: 1.9038829
• 摩尔折射率: 107.8264 cm^3
• 极化性: 40.99088 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.54
• LOG S: -3.21
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 7