ethyl 4-{2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetyl}piperazine-1-carboxylate

• ChemBase编号: 394209
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: n1c([nH]c2c1ccc(c2)C)COCC(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)COCc1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C18H24N4O4/c1-3-26-18(24)22-8-6-21(7-9-22)17(23)12-25-11-16-19-14-5-4-13(2)10-15(14)20-16/h4-5,10H,3,6-9,11-12H2,1-2H3,(H,19,20)
• InChIKey: PHDRUVACRGYEGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]acetyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{2-[(5-methyl-3H-1,3-benzodiazol-2-yl)methoxy]acetyl}piperazine-1-carboxylate
• 别名: ethyl 4-{[(6-methyl-1H-benzimidazol-2-yl)methoxy]acetyl}piperazine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 11.399739
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.77951807
• LogD (pH = 7.4): 0.8887316
• Log P: 0.8903744
• 摩尔折射率: 95.2975 cm^3
• 极化性: 37.91021 Å^3
• 极化表面积: 87.76 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: 1
• Log P: 2.88
• LOG S: -4.29
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 6