3-(1H-1,2,3-benzotriazol-5-yl)-1-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]urea

• ChemBase编号: 550204
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: n1nc2c([nH]1)ccc(c2)NC(=O)N[C@@H]1[C@@H](N2CCCCC2)COC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)nn[nH]2)N[C@H]1COC[C@@H]1N1CCCCC1
• InChI: InChI=1S/C16H22N6O2/c23-16(17-11-4-5-12-13(8-11)20-21-19-12)18-14-9-24-10-15(14)22-6-2-1-3-7-22/h4-5,8,14-15H,1-3,6-7,9-10H2,(H2,17,18,23)(H,19,20,21)/t14-,15-/m0/s1
• InChIKey: AHNKGXMNSDPNLH-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,2,3-benzotriazol-5-yl)-1-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]urea
• IUPAC传统名: 3-(1H-1,2,3-benzotriazol-5-yl)-1-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]urea
• 别名: N-1H-1,2,3-benzotriazol-5-yl-N'-[(3R*,4R*)-4-piperidin-1-yltetrahydrofuran-3-yl]urea

理论计算性质

JChem

• Acid pKa: 8.6778
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1243241
• LogD (pH = 7.4): 0.591734
• Log P: 0.8736516
• 摩尔折射率: 91.0705 cm^3
• 极化性: 35.283844 Å^3
• 极化表面积: 95.17 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.04
• LOG S: -3.35
• 极化表面积: 95.17 Å^2
• 可自由旋转的化学键: 3