(2-{2-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

• ChemBase编号: 562490
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CCN(C)C)CCC2)c(oc(c1)C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)c1cc(oc1C)C)C
• InChI: InChI=1S/C19H28N4O2/c1-14-12-17(15(2)25-14)19(24)23-8-5-6-16(13-23)18-20-7-9-22(18)11-10-21(3)4/h7,9,12,16H,5-6,8,10-11,13H2,1-4H3
• InChIKey: WNDVXPXCDOPDHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{2-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{2-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]imidazol-1-yl}ethyl)dimethylamine
• 别名: (2-{2-[1-(2,5-dimethyl-3-furoyl)-3-piperidinyl]-1H-imidazol-1-yl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.0016506
• LogD (pH = 7.4): -0.04617771
• Log P: 1.4831313
• 摩尔折射率: 99.6961 cm^3
• 极化性: 37.265923 Å^3
• 极化表面积: 54.51 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: 0
• Log P: 1.5
• LOG S: -2.99
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 5