3-(1H-1,3-benzodiazol-2-yl)-1-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}propan-1-one

• ChemBase编号: 516393
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1c([nH]c2c1cccc2)CCC(=O)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1nccn1C)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H24N6O/c1-23-9-8-20-18(23)14-24-10-12-25(13-11-24)19(26)7-6-17-21-15-4-2-3-5-16(15)22-17/h2-5,8-9H,6-7,10-14H2,1H3,(H,21,22)
• InChIKey: HAGZKEAJHUIIGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-1,3-benzodiazol-2-yl)-1-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}propan-1-one
• IUPAC传统名: 3-(1H-1,3-benzodiazol-2-yl)-1-{4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}propan-1-one
• 别名: 2-(3-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-3-oxopropyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.824258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24802463
• LogD (pH = 7.4): 0.5723011
• Log P: 0.59780616
• 摩尔折射率: 99.7593 cm^3
• 极化性: 39.550545 Å^3
• 极化表面积: 70.05 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: 1.34
• LOG S: -2.91
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5