3-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea

• ChemBase编号: 835361
• 分子式: C17H23N3O4S
• 平均质量: 365.44722
• 单一同位素质量: 365.14092723
• SMILES: S1(=O)(=O)CC(C=C1)NC(=O)Nc1ccc(OC2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCC(CC1)Oc1ccc(cc1)NC(=O)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C17H23N3O4S/c1-20-9-6-16(7-10-20)24-15-4-2-13(3-5-15)18-17(21)19-14-8-11-25(22,23)12-14/h2-5,8,11,14,16H,6-7,9-10,12H2,1H3,(H2,18,19,21)
• InChIKey: KMVANYWLKDKPFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea
• IUPAC传统名: 3-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-N'-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea

理论计算性质

JChem

• LogD (pH = 7.4): -1.1364526
• Log P: 0.06646996
• 摩尔折射率: 96.8698 cm^3
• 极化性: 37.63088 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.084578
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8721633

Provided by Chembridge

• Log P: 0.34
• LOG S: -3.46
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2