3-{[(1-{[5-(oxan-2-yl)furan-2-yl]methyl}piperidin-4-yl)oxy]methyl}pyridine

• ChemBase编号: 672123
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: c1(oc(cc1)CN1CCC(CC1)OCc1cnccc1)C1OCCCC1
• Canonical SMILES: C1CCC(OC1)c1ccc(o1)CN1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C21H28N2O3/c1-2-13-24-20(5-1)21-7-6-19(26-21)15-23-11-8-18(9-12-23)25-16-17-4-3-10-22-14-17/h3-4,6-7,10,14,18,20H,1-2,5,8-9,11-13,15-16H2
• InChIKey: AJKZOXWBQYKOMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-{[5-(oxan-2-yl)furan-2-yl]methyl}piperidin-4-yl)oxy]methyl}pyridine
• IUPAC传统名: 3-{[(1-{[5-(oxan-2-yl)furan-2-yl]methyl}piperidin-4-yl)oxy]methyl}pyridine
• 别名: 3-{[(1-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}-4-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): -0.3874396
• LogD (pH = 7.4): 1.4315695
• Log P: 2.148787
• 摩尔折射率: 101.1796 cm^3
• 极化性: 39.42607 Å^3
• 极化表面积: 47.73 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: 2.18
• LOG S: -1.35
• 极化表面积: 47.73 Å^2
• 可自由旋转的化学键: 6