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

• ChemBase编号: 432549
• 分子式: C18H22N2O2
• 平均质量: 298.37948
• 单一同位素质量: 298.16812795
• SMILES: N1(Cc2cnccc2)CCC(Oc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)OC1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C18H22N2O2/c1-21-16-4-6-17(7-5-16)22-18-8-11-20(12-9-18)14-15-3-2-10-19-13-15/h2-7,10,13,18H,8-9,11-12,14H2,1H3
• InChIKey: KTHHTUPIBPHYAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(4-methoxyphenoxy)piperidin-1-yl]methyl}pyridine
• IUPAC传统名: 3-{[4-(4-methoxyphenoxy)piperidin-1-yl]methyl}pyridine
• 别名: 3-{[4-(4-methoxyphenoxy)-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): -0.2413334
• LogD (pH = 7.4): 1.518628
• Log P: 2.1915102
• 摩尔折射率: 86.8912 cm^3
• 极化性: 34.066868 Å^3
• 极化表面积: 34.59 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: 2.42
• LOG S: -1.14
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 5