2-{1-[(5-ethylfuran-2-yl)methyl]piperidine-3-carbonyl}pyridine

• ChemBase编号: 314827
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: C1(C(=O)c2ncccc2)CN(Cc2oc(cc2)CC)CCC1
• Canonical SMILES: CCc1ccc(o1)CN1CCCC(C1)C(=O)c1ccccn1
• InChI: InChI=1S/C18H22N2O2/c1-2-15-8-9-16(22-15)13-20-11-5-6-14(12-20)18(21)17-7-3-4-10-19-17/h3-4,7-10,14H,2,5-6,11-13H2,1H3
• InChIKey: KJOGYVSASUVHHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(5-ethylfuran-2-yl)methyl]piperidine-3-carbonyl}pyridine
• IUPAC传统名: 2-{1-[(5-ethylfuran-2-yl)methyl]piperidine-3-carbonyl}pyridine
• 别名: {1-[(5-ethyl-2-furyl)methyl]piperidin-3-yl}(pyridin-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.382417
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.69858146
• LogD (pH = 7.4): 2.3942697
• Log P: 2.848408
• 摩尔折射率: 86.1814 cm^3
• 极化性: 33.23739 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.0
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5