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

• ChemBase编号: 407022
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CCCN(C)C)CCC2)c(oc(c1)C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCCN(C1)C(=O)c1cc(oc1C)C)C
• InChI: InChI=1S/C20H30N4O2/c1-15-13-18(16(2)26-15)20(25)24-10-5-7-17(14-24)19-21-8-12-23(19)11-6-9-22(3)4/h8,12-13,17H,5-7,9-11,14H2,1-4H3
• InChIKey: WZWQZCWYDQCRAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.5401855
• LogD (pH = 7.4): -0.72675794
• Log P: 1.543091
• 摩尔折射率: 104.5615 cm^3
• 极化性: 39.10475 Å^3
• 极化表面积: 54.51 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: 1.72
• LOG S: -3.28
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 6