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

• ChemBase编号: 618979
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: c1(oc(cc1)CC)CN1CCC(CC1)OCc1ncccc1
• Canonical SMILES: CCc1ccc(o1)CN1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C18H24N2O2/c1-2-16-6-7-18(22-16)13-20-11-8-17(9-12-20)21-14-15-5-3-4-10-19-15/h3-7,10,17H,2,8-9,11-14H2,1H3
• InChIKey: GNZYOMRUXLWXJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}oxy)methyl]pyridine
• IUPAC传统名: 2-[({1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}oxy)methyl]pyridine
• 别名: 2-[({1-[(5-ethyl-2-furyl)methyl]piperidin-4-yl}oxy)methyl]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.4895043
• LogD (pH = 7.4): 1.2873309
• Log P: 2.2464316
• 摩尔折射率: 87.0743 cm^3
• 极化性: 33.867813 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 2.64
• LOG S: -1.34
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 6