1-(2-methoxyethyl)-1-(1-methylpiperidin-4-yl)-3-[2-(pyridin-3-yloxy)phenyl]urea

• ChemBase编号: 339323
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: C(=O)(Nc1c(Oc2cnccc2)cccc1)N(C1CCN(CC1)C)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1ccccc1Oc1cccnc1)C1CCN(CC1)C
• InChI: InChI=1S/C21H28N4O3/c1-24-12-9-17(10-13-24)25(14-15-27-2)21(26)23-19-7-3-4-8-20(19)28-18-6-5-11-22-16-18/h3-8,11,16-17H,9-10,12-15H2,1-2H3,(H,23,26)
• InChIKey: FXUSWCXAJZWNNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-1-(1-methylpiperidin-4-yl)-3-[2-(pyridin-3-yloxy)phenyl]urea
• IUPAC传统名: 1-(2-methoxyethyl)-1-(1-methylpiperidin-4-yl)-3-[2-(pyridin-3-yloxy)phenyl]urea
• 别名: N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)-N'-[2-(pyridin-3-yloxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 11.735211
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2802279
• LogD (pH = 7.4): 0.5265932
• Log P: 1.5872082
• 摩尔折射率: 109.9696 cm^3
• 极化性: 41.99721 Å^3
• 极化表面积: 66.93 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: 1
• Log P: 2.5
• LOG S: -4.14
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 7