3-(1H-1,2,3-benzotriazol-5-yl)-1-{[4-(piperidine-1-carbonyl)phenyl]methyl}urea

• ChemBase编号: 825769
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n1nc2c([nH]1)ccc(c2)NC(=O)NCc1ccc(C(=O)N2CCCCC2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)nn[nH]2)NCc1ccc(cc1)C(=O)N1CCCCC1
• InChI: InChI=1S/C20H22N6O2/c27-19(26-10-2-1-3-11-26)15-6-4-14(5-7-15)13-21-20(28)22-16-8-9-17-18(12-16)24-25-23-17/h4-9,12H,1-3,10-11,13H2,(H2,21,22,28)(H,23,24,25)
• InChIKey: FXGOVOLNYJETHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,2,3-benzotriazol-5-yl)-1-{[4-(piperidine-1-carbonyl)phenyl]methyl}urea
• IUPAC传统名: 3-(1H-1,2,3-benzotriazol-5-yl)-1-{[4-(piperidine-1-carbonyl)phenyl]methyl}urea
• 别名: N-1H-1,2,3-benzotriazol-5-yl-N'-[4-(piperidin-1-ylcarbonyl)benzyl]urea

理论计算性质

JChem

• Acid pKa: 8.607704
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3016195
• LogD (pH = 7.4): 2.2764933
• Log P: 2.3019547
• 摩尔折射率: 108.1209 cm^3
• 极化性: 40.684696 Å^3
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.23
• LOG S: -3.01
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 4