3-(1H-indol-5-ylmethyl)-1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea

• ChemBase编号: 512322
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: C(=O)(Nc1ccc(OC2CCN(CC2)C)cc1)NCc1cc2c([nH]cc2)cc1
• Canonical SMILES: CN1CCC(CC1)Oc1ccc(cc1)NC(=O)NCc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C22H26N4O2/c1-26-12-9-20(10-13-26)28-19-5-3-18(4-6-19)25-22(27)24-15-16-2-7-21-17(14-16)8-11-23-21/h2-8,11,14,20,23H,9-10,12-13,15H2,1H3,(H2,24,25,27)
• InChIKey: XIXHKMNXCKQMBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-indol-5-ylmethyl)-1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea
• IUPAC传统名: 3-(1H-indol-5-ylmethyl)-1-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea
• 别名: N-(1H-indol-5-ylmethyl)-N'-{4-[(1-methylpiperidin-4-yl)oxy]phenyl}urea

理论计算性质

JChem

• Acid pKa: 14.163716
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.14518578
• LogD (pH = 7.4): 1.5905224
• Log P: 2.7934568
• 摩尔折射率: 112.1078 cm^3
• 极化性: 43.67647 Å^3
• 极化表面积: 69.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.83
• LOG S: -4.38
• 极化表面积: 69.39 Å^2
• 可自由旋转的化学键: 5