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

• ChemBase编号: 367020
• 分子式: C18H22N2O4
• 平均质量: 330.37828
• 单一同位素质量: 330.15795719
• SMILES: c1(C(=O)N2CC(OCc3ncccc3)CCC2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C18H22N2O4/c1-22-13-16-7-8-17(24-16)18(21)20-10-4-6-15(11-20)23-12-14-5-2-3-9-19-14/h2-3,5,7-9,15H,4,6,10-13H2,1H3
• InChIKey: BYNAHGRUCAAJGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1259849
• LogD (pH = 7.4): 1.1340208
• Log P: 1.1341244
• 摩尔折射率: 88.9535 cm^3
• 极化性: 34.14038 Å^3
• 极化表面积: 64.8 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: 0.82
• LOG S: -1.01
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6