3-{[4-(3-methylphenoxy)piperidin-1-yl]methyl}pyridine

• ChemBase编号: 415874
• 分子式: C18H22N2O
• 平均质量: 282.38008
• 单一同位素质量: 282.17321333
• SMILES: N1(Cc2cnccc2)CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)OC1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C18H22N2O/c1-15-4-2-6-18(12-15)21-17-7-10-20(11-8-17)14-16-5-3-9-19-13-16/h2-6,9,12-13,17H,7-8,10-11,14H2,1H3
• InChIKey: IJZHEDZFCPSFAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(3-methylphenoxy)piperidin-1-yl]methyl}pyridine
• IUPAC传统名: 3-{[4-(3-methylphenoxy)piperidin-1-yl]methyl}pyridine
• 别名: 3-{[4-(3-methylphenoxy)-1-piperidinyl]methyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4078691
• LogD (pH = 7.4): 2.1706758
• Log P: 2.8626027
• 摩尔折射率: 85.4692 cm^3
• 极化性: 33.335888 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.91
• LOG S: -1.44
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4