(3-{2-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)dimethylamine

• ChemBase编号: 586294
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CCCN(C)C)CC2)c(oc(c1)C)C
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)c1cc(oc1C)C)C
• InChI: InChI=1S/C20H30N4O2/c1-15-14-18(16(2)26-15)20(25)24-11-6-17(7-12-24)19-21-8-13-23(19)10-5-9-22(3)4/h8,13-14,17H,5-7,9-12H2,1-4H3
• InChIKey: GIFDVRWHUJSLDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{2-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}propyl)dimethylamine
• IUPAC传统名: (3-{2-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]imidazol-1-yl}propyl)dimethylamine
• 别名: (3-{2-[1-(2,5-dimethyl-3-furoyl)-4-piperidinyl]-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): -2.709797
• LogD (pH = 7.4): -0.88440555
• Log P: 1.3871837
• 摩尔折射率: 104.7155 cm^3
• 极化性: 39.104843 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: 1.67
• LOG S: -3.24
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 6