2-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}pyridine

• ChemBase编号: 830094
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: N1(Cc2ncccc2)CC(OCc2cnccc2)CCC1
• Canonical SMILES: c1ccc(nc1)CN1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C17H21N3O/c1-2-9-19-16(6-1)12-20-10-4-7-17(13-20)21-14-15-5-3-8-18-11-15/h1-3,5-6,8-9,11,17H,4,7,10,12-14H2
• InChIKey: YEAPWTMMUYDOGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}pyridine
• IUPAC传统名: 2-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}pyridine
• 别名: 2-{[3-(3-pyridinylmethoxy)-1-piperidinyl]methyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.09599849
• LogD (pH = 7.4): 1.4638193
• Log P: 1.7038318
• 摩尔折射率: 82.632 cm^3
• 极化性: 32.50603 Å^3
• 极化表面积: 38.25 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: 0.98
• LOG S: 0.2
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5