3-(1H-1,2,3-benzotriazol-5-yl)-1-{1-[(3,5-difluorophenyl)methyl]piperidin-4-yl}urea

• ChemBase编号: 479469
• 分子式: C19H20F2N6O
• 平均质量: 386.3985064
• 单一同位素质量: 386.16666573
• SMILES: n1nc2c([nH]1)ccc(c2)NC(=O)NC1CCN(Cc2cc(cc(c2)F)F)CC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)nn[nH]2)NC1CCN(CC1)Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C19H20F2N6O/c20-13-7-12(8-14(21)9-13)11-27-5-3-15(4-6-27)22-19(28)23-16-1-2-17-18(10-16)25-26-24-17/h1-2,7-10,15H,3-6,11H2,(H2,22,23,28)(H,24,25,26)
• InChIKey: ZQHVHCGYXRUIQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.622922
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.8037164
• LogD (pH = 7.4): 2.2436593
• Log P: 2.3143432
• 摩尔折射率: 102.991 cm^3
• 极化性: 38.73343 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.4
• LOG S: -4.07
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 4