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

• ChemBase编号: 790859
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(C(=O)N2CCC(c3n(Cc4cnccc4)ccn3)CC2)c(oc(c1)C)C
• Canonical SMILES: Cc1oc(c(c1)C(=O)N1CCC(CC1)c1nccn1Cc1cccnc1)C
• InChI: InChI=1S/C21H24N4O2/c1-15-12-19(16(2)27-15)21(26)24-9-5-18(6-10-24)20-23-8-11-25(20)14-17-4-3-7-22-13-17/h3-4,7-8,11-13,18H,5-6,9-10,14H2,1-2H3
• InChIKey: MHYFNXOQWNESCK-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}methyl)pyridine
• IUPAC传统名: 3-({2-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• 别名: 3-({2-[1-(2,5-dimethyl-3-furoyl)-4-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): 0.9866162
• LogD (pH = 7.4): 1.7845471
• Log P: 1.8153801
• 摩尔折射率: 104.2867 cm^3
• 极化性: 38.909943 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: 1.58
• LOG S: -1.91
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4