1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-3-[3-(methylsulfanyl)propyl]urea

• ChemBase编号: 624713
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: C(=O)(Nc1ccc(OC2CCN(CC2)C)cc1)NCCCSC
• Canonical SMILES: CSCCCNC(=O)Nc1ccc(cc1)OC1CCN(CC1)C
• InChI: InChI=1S/C17H27N3O2S/c1-20-11-8-16(9-12-20)22-15-6-4-14(5-7-15)19-17(21)18-10-3-13-23-2/h4-7,16H,3,8-13H2,1-2H3,(H2,18,19,21)
• InChIKey: YZCJUNPOCLFLAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-3-[3-(methylsulfanyl)propyl]urea
• IUPAC传统名: 1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-3-[3-(methylsulfanyl)propyl]urea
• 别名: N-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}-N'-[3-(methylthio)propyl]urea

理论计算性质

JChem

• Acid pKa: 14.208513
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.9601961
• LogD (pH = 7.4): 0.7755088
• Log P: 1.9784579
• 摩尔折射率: 98.246 cm^3
• 极化性: 37.449 Å^3
• 极化表面积: 53.6 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: 2
• Log P: 2.25
• LOG S: -3.58
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7