1-{2-[(1-methylpiperidin-4-yl)oxy]phenyl}-3-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]urea

• ChemBase编号: 742736
• 分子式: C17H24N6O2S
• 平均质量: 376.47646
• 单一同位素质量: 376.16814504
• SMILES: n1[nH]c(cn1)SCCNC(=O)Nc1c(OC2CCN(CC2)C)cccc1
• Canonical SMILES: CN1CCC(CC1)Oc1ccccc1NC(=O)NCCSc1cnn[nH]1
• InChI: InChI=1S/C17H24N6O2S/c1-23-9-6-13(7-10-23)25-15-5-3-2-4-14(15)20-17(24)18-8-11-26-16-12-19-22-21-16/h2-5,12-13H,6-11H2,1H3,(H2,18,20,24)(H,19,21,22)
• InChIKey: BMTZGQICDMKVOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1-methylpiperidin-4-yl)oxy]phenyl}-3-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]urea
• IUPAC传统名: 1-{2-[(1-methylpiperidin-4-yl)oxy]phenyl}-3-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]urea
• 别名: N-{2-[(1-methylpiperidin-4-yl)oxy]phenyl}-N'-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]urea

理论计算性质

JChem

• Acid pKa: 7.51791
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.716724
• LogD (pH = 7.4): -0.17746663
• Log P: 0.012130484
• 摩尔折射率: 104.7575 cm^3
• 极化性: 39.31701 Å^3
• 极化表面积: 95.17 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: 5
• 质子供体: 3
• Log P: 1.88
• LOG S: -3.55
• 极化表面积: 95.17 Å^2
• 可自由旋转的化学键: 7