3-(1H-1,2,3-benzotriazol-4-yl)-1-{1-[(4-fluorophenyl)methyl]piperidin-3-yl}urea

• ChemBase编号: 666325
• 分子式: C19H21FN6O
• 平均质量: 368.4080432
• 单一同位素质量: 368.17608754
• SMILES: n1nc2c(NC(=O)NC3CN(Cc4ccc(F)cc4)CCC3)cccc2[nH]1
• Canonical SMILES: O=C(Nc1cccc2c1nn[nH]2)NC1CCCN(C1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H21FN6O/c20-14-8-6-13(7-9-14)11-26-10-2-3-15(12-26)21-19(27)22-16-4-1-5-17-18(16)24-25-23-17/h1,4-9,15H,2-3,10-12H2,(H2,21,22,27)(H,23,24,25)
• InChIKey: LBFJYBABFYZFLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,2,3-benzotriazol-4-yl)-1-{1-[(4-fluorophenyl)methyl]piperidin-3-yl}urea
• IUPAC传统名: 3-(1H-1,2,3-benzotriazol-4-yl)-1-{1-[(4-fluorophenyl)methyl]piperidin-3-yl}urea
• 别名: N-1H-1,2,3-benzotriazol-4-yl-N'-[1-(4-fluorobenzyl)piperidin-3-yl]urea

理论计算性质

Provided by Chembridge

• LOG S: -3.94
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 3
• Log P: 2.41

JChem

• 摩尔折射率: 102.5538 cm^3
• 极化性: 39.03924 Å^3
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.520713
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.9252181
• LogD (pH = 7.4): 2.466843
• Log P: 2.5730388