3-(2-ethyl-1H-1,3-benzodiazol-1-yl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 480959
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: n1(c(nc2c1cccc2)CC)CCC(=O)N1CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: CCc1nc2c(n1CCC(=O)N1CCC(CC1)N1CCC(CC1)O)cccc2
• InChI: InChI=1S/C22H32N4O2/c1-2-21-23-19-5-3-4-6-20(19)26(21)16-11-22(28)25-12-7-17(8-13-25)24-14-9-18(27)10-15-24/h3-6,17-18,27H,2,7-16H2,1H3
• InChIKey: FNBZSHCVNUKIHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-1,3-benzodiazol-1-yl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-ethyl-1,3-benzodiazol-1-yl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]propan-1-one
• 别名: 1'-[3-(2-ethyl-1H-benzimidazol-1-yl)propanoyl]-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8260627
• LogD (pH = 7.4): -0.68496346
• Log P: 1.007052
• 摩尔折射率: 110.5078 cm^3
• 极化性: 44.089108 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.79
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5