3-(2-methoxyethyl)-3-(1-methylpiperidin-4-yl)-1-(5-methylpyridin-3-yl)urea

• ChemBase编号: 715788
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: C(=O)(N(C1CCN(CC1)C)CCOC)Nc1cc(cnc1)C
• Canonical SMILES: COCCN(C(=O)Nc1cncc(c1)C)C1CCN(CC1)C
• InChI: InChI=1S/C16H26N4O2/c1-13-10-14(12-17-11-13)18-16(21)20(8-9-22-3)15-4-6-19(2)7-5-15/h10-12,15H,4-9H2,1-3H3,(H,18,21)
• InChIKey: HGNJDSFETWRIHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-3-(1-methylpiperidin-4-yl)-1-(5-methylpyridin-3-yl)urea
• IUPAC传统名: 3-(2-methoxyethyl)-3-(1-methylpiperidin-4-yl)-1-(5-methylpyridin-3-yl)urea
• 别名: N-(2-methoxyethyl)-N-(1-methylpiperidin-4-yl)-N'-(5-methylpyridin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 12.029215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.294209
• LogD (pH = 7.4): -0.4606704
• Log P: 0.60034233
• 摩尔折射率: 88.77 cm^3
• 极化性: 33.437115 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.36
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5