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

• ChemBase编号: 685126
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)c2oc(cc2)COC)CCC1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C21H24N4O3/c1-27-15-18-4-5-19(28-18)21(26)25-11-2-3-17(14-25)20-23-10-12-24(20)13-16-6-8-22-9-7-16/h4-10,12,17H,2-3,11,13-15H2,1H3
• InChIKey: OFTQINDESSEIQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-3-yl}-1H-imidazol-1-yl)methyl]pyridine
• IUPAC传统名: 4-[(2-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-3-yl}imidazol-1-yl)methyl]pyridine
• 别名: 4-[(2-{1-[5-(methoxymethyl)-2-furoyl]piperidin-3-yl}-1H-imidazol-1-yl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3722869
• LogD (pH = 7.4): 1.256263
• Log P: 1.2879438
• 摩尔折射率: 105.1554 cm^3
• 极化性: 39.766037 Å^3
• 极化表面积: 73.39 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: 5
• 质子供体: 0
• Log P: 0.62
• LOG S: -1.2
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6