3-{[4-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one

• ChemBase编号: 672996
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(nc2c([nH]1)cccc2)C1CCN(CC2(C(=O)N(CCC2)CCOC)O)CC1
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H30N4O3/c1-28-14-13-25-10-4-9-21(27,20(25)26)15-24-11-7-16(8-12-24)19-22-17-5-2-3-6-18(17)23-19/h2-3,5-6,16,27H,4,7-15H2,1H3,(H,22,23)
• InChIKey: OKVQMFQQIDAVQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one
• IUPAC传统名: 3-{[4-(1H-1,3-benzodiazol-2-yl)piperidin-1-yl]methyl}-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one
• 别名: 3-{[4-(1H-benzimidazol-2-yl)piperidin-1-yl]methyl}-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.114757
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8064954
• LogD (pH = 7.4): -0.9985292
• Log P: 0.94422156
• 摩尔折射率: 107.4225 cm^3
• 极化性: 42.933353 Å^3
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.42
• LOG S: -3.23
• 极化表面积: 81.69 Å^2
• 可自由旋转的化学键: 6