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

• ChemBase编号: 605763
• 分子式: C21H30N4O4
• 平均质量: 402.4873
• 单一同位素质量: 402.22670546
• SMILES: c1(=O)n(c2c([nH]1)cccc2)C1CCN(CC2(C(=O)N(CCC2)CCOC)O)CC1
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN1CCC(CC1)n1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C21H30N4O4/c1-29-14-13-24-10-4-9-21(28,19(24)26)15-23-11-7-16(8-12-23)25-18-6-3-2-5-17(18)22-20(25)27/h2-3,5-6,16,28H,4,7-15H2,1H3,(H,22,27)
• InChIKey: PCTHRQBRKUDJHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.312136
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2809632
• LogD (pH = 7.4): -0.5083551
• Log P: 0.29224187
• 摩尔折射率: 110.8488 cm^3
• 极化性: 42.165115 Å^3
• 极化表面积: 85.35 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: 1.78
• LOG S: -3.65
• 极化表面积: 90.8 Å^2
• 可自由旋转的化学键: 6