3-(1H-1,2,3-benzotriazol-1-yl)-1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 824091
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1nc2c(n1CCC(=O)N1CC(c3nc(nc(c3)O)C)CCC1)cccc2
• Canonical SMILES: O=C(N1CCCC(C1)c1cc(O)nc(n1)C)CCn1nnc2c1cccc2
• InChI: InChI=1S/C19H22N6O2/c1-13-20-16(11-18(26)21-13)14-5-4-9-24(12-14)19(27)8-10-25-17-7-3-2-6-15(17)22-23-25/h2-3,6-7,11,14H,4-5,8-10,12H2,1H3,(H,20,21,26)
• InChIKey: POHISFZXXYFJCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,2,3-benzotriazol-1-yl)-1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(1,2,3-benzotriazol-1-yl)-1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
• 别名: 6-{1-[3-(1H-1,2,3-benzotriazol-1-yl)propanoyl]-3-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.99715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.182344
• LogD (pH = 7.4): 2.1823485
• Log P: 2.1823595
• 摩尔折射率: 111.4905 cm^3
• 极化性: 39.15976 Å^3
• 极化表面积: 97.03 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: 6
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.36
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 4