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

• ChemBase编号: 466751
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(C(=O)N2CC(c3n(Cc4cnccc4)ccn3)CCC2)c(oc(c1)C)C
• Canonical SMILES: Cc1oc(c(c1)C(=O)N1CCCC(C1)c1nccn1Cc1cccnc1)C
• InChI: InChI=1S/C21H24N4O2/c1-15-11-19(16(2)27-15)21(26)25-9-4-6-18(14-25)20-23-8-10-24(20)13-17-5-3-7-22-12-17/h3,5,7-8,10-12,18H,4,6,9,13-14H2,1-2H3
• InChIKey: SVBAJTSINSSGCX-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}methyl)pyridine
• IUPAC传统名: 3-({2-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• 别名: 3-({2-[1-(2,5-dimethyl-3-furoyl)-3-piperidinyl]-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): 1.1564677
• LogD (pH = 7.4): 1.9420574
• Log P: 1.9712875
• 摩尔折射率: 104.1327 cm^3
• 极化性: 38.90985 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: 1.63
• LOG S: -1.95
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4