3-(1-methanesulfonylpiperidin-4-yl)-1-[2-(5-methylfuran-2-yl)phenyl]urea

• ChemBase编号: 411618
• 分子式: C18H23N3O4S
• 平均质量: 377.45792
• 单一同位素质量: 377.14092723
• SMILES: S(=O)(=O)(N1CCC(NC(=O)Nc2c(c3oc(cc3)C)cccc2)CC1)C
• Canonical SMILES: O=C(Nc1ccccc1c1ccc(o1)C)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C18H23N3O4S/c1-13-7-8-17(25-13)15-5-3-4-6-16(15)20-18(22)19-14-9-11-21(12-10-14)26(2,23)24/h3-8,14H,9-12H2,1-2H3,(H2,19,20,22)
• InChIKey: IMAIEXNXHIUCPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methanesulfonylpiperidin-4-yl)-1-[2-(5-methylfuran-2-yl)phenyl]urea
• IUPAC传统名: 3-(1-methanesulfonylpiperidin-4-yl)-1-[2-(5-methylfuran-2-yl)phenyl]urea
• 别名: N-[2-(5-methyl-2-furyl)phenyl]-N'-[1-(methylsulfonyl)piperidin-4-yl]urea

理论计算性质

JChem

• Acid pKa: 12.458928
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.75685924
• LogD (pH = 7.4): 0.7568557
• Log P: 0.7568593
• 摩尔折射率: 100.4945 cm^3
• 极化性: 39.726276 Å^3
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.74
• LOG S: -4.29
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 3