1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-methoxyethan-1-one

• ChemBase编号: 790165
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: c1(C2CN(C(=O)COC)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: COCC(=O)N1CCCC(C1)c1nccn1CCN(C)C
• InChI: InChI=1S/C15H26N4O2/c1-17(2)9-10-18-8-6-16-15(18)13-5-4-7-19(11-13)14(20)12-21-3/h6,8,13H,4-5,7,9-12H2,1-3H3
• InChIKey: CHFCCWHHGCVQPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-methoxyethan-1-one
• IUPAC传统名: 1-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-2-methoxyethanone
• 别名: (2-{2-[1-(methoxyacetyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

理论计算性质

JChem

• Acid pKa: 19.830557
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.5693161
• LogD (pH = 7.4): -1.6138421
• Log P: -0.084532805
• 摩尔折射率: 82.6662 cm^3
• 极化性: 31.867071 Å^3
• 极化表面积: 50.6 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: 0
• Log P: -0.09
• LOG S: -2.58
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6