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

• ChemBase编号: 614112
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C(=O)(N(C1CCN(CC1)C)C)Nc1ccc(Oc2cnccc2)cc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)Nc1ccc(cc1)Oc1cccnc1)C
• InChI: InChI=1S/C19H24N4O2/c1-22-12-9-16(10-13-22)23(2)19(24)21-15-5-7-17(8-6-15)25-18-4-3-11-20-14-18/h3-8,11,14,16H,9-10,12-13H2,1-2H3,(H,21,24)
• InChIKey: MMNJJTRMPJQKOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.881511
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.308222
• LogD (pH = 7.4): 0.48540205
• Log P: 1.6341836
• 摩尔折射率: 98.9261 cm^3
• 极化性: 37.617336 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.51
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4