3-ethyl-1-{[1-(1H-indol-2-ylmethyl)piperidin-4-yl]methyl}urea

• ChemBase编号: 338330
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1([nH]c2c(c1)cccc2)CN1CCC(CNC(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)NCC1CCN(CC1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C18H26N4O/c1-2-19-18(23)20-12-14-7-9-22(10-8-14)13-16-11-15-5-3-4-6-17(15)21-16/h3-6,11,14,21H,2,7-10,12-13H2,1H3,(H2,19,20,23)
• InChIKey: LEFHBUNBDJHPDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-{[1-(1H-indol-2-ylmethyl)piperidin-4-yl]methyl}urea
• IUPAC传统名: 3-ethyl-1-{[1-(1H-indol-2-ylmethyl)piperidin-4-yl]methyl}urea
• 别名: N-ethyl-N'-{[1-(1H-indol-2-ylmethyl)piperidin-4-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 15.16051
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): -1.2682626
• LogD (pH = 7.4): 0.46727726
• Log P: 1.6709694
• 摩尔折射率: 93.5303 cm^3
• 极化性: 37.108826 Å^3
• 极化表面积: 60.16 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: 2
• 质子供体: 3
• Log P: 1.74
• LOG S: -2.98
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 5