1-({1-[(3-cyanophenyl)methyl]piperidin-3-yl}methyl)-3-ethylurea

• ChemBase编号: 783816
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: C(=O)(NCC1CN(Cc2cc(C#N)ccc2)CCC1)NCC
• Canonical SMILES: CCNC(=O)NCC1CCCN(C1)Cc1cccc(c1)C#N
• InChI: InChI=1S/C17H24N4O/c1-2-19-17(22)20-11-16-7-4-8-21(13-16)12-15-6-3-5-14(9-15)10-18/h3,5-6,9,16H,2,4,7-8,11-13H2,1H3,(H2,19,20,22)
• InChIKey: HAGFQLJDHNGTLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[(3-cyanophenyl)methyl]piperidin-3-yl}methyl)-3-ethylurea
• IUPAC传统名: 1-({1-[(3-cyanophenyl)methyl]piperidin-3-yl}methyl)-3-ethylurea
• 别名: N-{[1-(3-cyanobenzyl)piperidin-3-yl]methyl}-N'-ethylurea

理论计算性质

JChem

• Acid pKa: 14.694294
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1644869
• LogD (pH = 7.4): 0.60747176
• Log P: 1.5498592
• 摩尔折射率: 88.1891 cm^3
• 极化性: 33.711514 Å^3
• 极化表面积: 68.16 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: 3
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.69
• 极化表面积: 68.16 Å^2
• 可自由旋转的化学键: 5