2-(1,4-dimethylpiperazin-2-yl)-1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 603281
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: c1(n(ccn1)CC)C1CCN(C(=O)CC2N(CCN(C2)C)C)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)CC1CN(C)CCN1C
• InChI: InChI=1S/C18H31N5O/c1-4-22-10-7-19-18(22)15-5-8-23(9-6-15)17(24)13-16-14-20(2)11-12-21(16)3/h7,10,15-16H,4-6,8-9,11-14H2,1-3H3
• InChIKey: GNYZKVUJYNOIRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,4-dimethylpiperazin-2-yl)-1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(1,4-dimethylpiperazin-2-yl)-1-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]ethanone
• 别名: 2-{2-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-oxoethyl}-1,4-dimethylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2760363
• LogD (pH = 7.4): -0.87719995
• Log P: 0.30724257
• 摩尔折射率: 96.945 cm^3
• 极化性: 37.487347 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.23
• LOG S: -2.75
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4