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

• ChemBase编号: 350216
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2oc(cc2)COC)CC1)Cc1ncccc1
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C21H24N4O3/c1-27-15-18-5-6-19(28-18)21(26)24-11-7-16(8-12-24)20-23-10-13-25(20)14-17-4-2-3-9-22-17/h2-6,9-10,13,16H,7-8,11-12,14-15H2,1H3
• InChIKey: VTJODJQSUHBRPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)methyl]pyridine
• IUPAC传统名: 2-[(2-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}imidazol-1-yl)methyl]pyridine
• 别名: 2-[(2-{1-[5-(methoxymethyl)-2-furoyl]piperidin-4-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): 0.45935476
• LogD (pH = 7.4): 1.184607
• Log P: 1.2135082
• 摩尔折射率: 104.7872 cm^3
• 极化性: 39.76858 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: 0.57
• LOG S: -1.16
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6