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

• ChemBase编号: 746359
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: c1(oc(cc1)C)CN1CCC(CC1)OCc1cnccc1
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C17H22N2O2/c1-14-4-5-17(21-14)12-19-9-6-16(7-10-19)20-13-15-3-2-8-18-11-15/h2-5,8,11,16H,6-7,9-10,12-13H2,1H3
• InChIKey: AISZXWMCHVMFSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}oxy)methyl]pyridine
• IUPAC传统名: 3-[({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}oxy)methyl]pyridine
• 别名: 3-[({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}oxy)methyl]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2259555
• LogD (pH = 7.4): 0.58871925
• Log P: 1.6424373
• 摩尔折射率: 83.0725 cm^3
• 极化性: 32.02482 Å^3
• 极化表面积: 38.5 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: 2.11
• LOG S: -0.78
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 5