1-(2-methoxyethyl)-1-(1-methylpiperidin-4-yl)-3-[2-(propan-2-ylsulfanyl)phenyl]urea

• ChemBase编号: 516868
• 分子式: C19H31N3O2S
• 平均质量: 365.53334
• 单一同位素质量: 365.21369825
• SMILES: C(=O)(Nc1c(SC(C)C)cccc1)N(C1CCN(CC1)C)CCOC
• Canonical SMILES: COCCN(C(=O)Nc1ccccc1SC(C)C)C1CCN(CC1)C
• InChI: InChI=1S/C19H31N3O2S/c1-15(2)25-18-8-6-5-7-17(18)20-19(23)22(13-14-24-4)16-9-11-21(3)12-10-16/h5-8,15-16H,9-14H2,1-4H3,(H,20,23)
• InChIKey: SKBIUHIYDCSPOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.411661
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.32231995
• LogD (pH = 7.4): 1.4386597
• Log P: 2.4986377
• 摩尔折射率: 107.9104 cm^3
• 极化性: 41.136803 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.2
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7