3-({2-[1-(2-methylfuran-3-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase编号: 669474
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(C(=O)N2CC(c3n(Cc4cnccc4)ccn3)CCC2)c(occ1)C
• Canonical SMILES: O=C(c1ccoc1C)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C20H22N4O2/c1-15-18(6-11-26-15)20(25)24-9-3-5-17(14-24)19-22-8-10-23(19)13-16-4-2-7-21-12-16/h2,4,6-8,10-12,17H,3,5,9,13-14H2,1H3
• InChIKey: RXOFQBWIVXCBOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[1-(2-methylfuran-3-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 3-({2-[1-(2-methylfuran-3-carbonyl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• 别名: 3-({2-[1-(2-methyl-3-furoyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9569064
• LogD (pH = 7.4): 1.742496
• Log P: 1.7717261
• 摩尔折射率: 98.983 cm^3
• 极化性: 37.146786 Å^3
• 极化表面积: 64.16 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: 1.17
• LOG S: -1.45
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4