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

• ChemBase编号: 740395
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: n1nc2c(NC(=O)NCCN3C(CO)CCCC3)cccc2[nH]1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)Nc1cccc2c1nn[nH]2
• InChI: InChI=1S/C15H22N6O2/c22-10-11-4-1-2-8-21(11)9-7-16-15(23)17-12-5-3-6-13-14(12)19-20-18-13/h3,5-6,11,22H,1-2,4,7-10H2,(H2,16,17,23)(H,18,19,20)
• InChIKey: ANYJOQUWGZENKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.653729
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.9260403
• LogD (pH = 7.4): -0.18497582
• Log P: 0.16814677
• 摩尔折射率: 88.6181 cm^3
• 极化性: 34.101368 Å^3
• 极化表面积: 106.17 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: 5
• 质子供体: 4
• Log P: 1.33
• LOG S: -2.66
• 极化表面积: 106.17 Å^2
• 可自由旋转的化学键: 5