1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]ethan-1-one

• ChemBase编号: 581137
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: n1c([nH]c2c1ccc(c2)C)COCC(=O)N1CCC(c2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)COCc1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C21H27N5O2/c1-3-25-11-8-22-21(25)16-6-9-26(10-7-16)20(27)14-28-13-19-23-17-5-4-15(2)12-18(17)24-19/h4-5,8,11-12,16H,3,6-7,9-10,13-14H2,1-2H3,(H,23,24)
• InChIKey: YBOGSPISQGZENP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]ethan-1-one
• IUPAC传统名: 1-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-[(5-methyl-3H-1,3-benzodiazol-2-yl)methoxy]ethanone
• 别名: 2-({2-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethoxy}methyl)-6-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.399742
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9016796
• LogD (pH = 7.4): 1.6625986
• Log P: 1.6950423
• 摩尔折射率: 107.441 cm^3
• 极化性: 42.316196 Å^3
• 极化表面积: 76.04 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: 4
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.18
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 6