2-methoxy-5-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}pyridine

• ChemBase编号: 473612
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: N1(Cc2cnc(cc2)OC)CCC(Oc2cnccc2)CC1
• Canonical SMILES: COc1ccc(cn1)CN1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C17H21N3O2/c1-21-17-5-4-14(11-19-17)13-20-9-6-15(7-10-20)22-16-3-2-8-18-12-16/h2-5,8,11-12,15H,6-7,9-10,13H2,1H3
• InChIKey: BJYXBIRNKVCEKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}pyridine
• IUPAC传统名: 2-methoxy-5-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}pyridine
• 别名: 2-methoxy-5-{[4-(pyridin-3-yloxy)piperidin-1-yl]methyl}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5056048
• LogD (pH = 7.4): 1.1885519
• Log P: 1.5682952
• 摩尔折射率: 85.0478 cm^3
• 极化性: 33.167034 Å^3
• 极化表面积: 47.48 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: 5
• 质子供体: 0
• Log P: 1.99
• LOG S: -2.08
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 5