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

• ChemBase编号: 576294
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: N1(Cc2cnc(cc2)OC)CCC(CC1)OCc1ncccc1
• Canonical SMILES: COc1ccc(cn1)CN1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C18H23N3O2/c1-22-18-6-5-15(12-20-18)13-21-10-7-17(8-11-21)23-14-16-4-2-3-9-19-16/h2-6,9,12,17H,7-8,10-11,13-14H2,1H3
• InChIKey: UHXIHXGQSKUWIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}pyridine
• IUPAC传统名: 2-methoxy-5-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}pyridine
• 别名: 2-methoxy-5-{[4-(pyridin-2-ylmethoxy)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): -0.7251371
• LogD (pH = 7.4): 1.0360873
• Log P: 1.6832151
• 摩尔折射率: 89.6295 cm^3
• 极化性: 35.019573 Å^3
• 极化表面积: 47.48 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: 1.6
• LOG S: -0.54
• 极化表面积: 47.48 Å^2
• 可自由旋转的化学键: 6