2-{[4-(2-methoxyphenoxy)piperidin-1-yl]methyl}-6-methylpyridine

• ChemBase编号: 680364
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: n1c(CN2CCC(Oc3c(OC)cccc3)CC2)cccc1C
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C19H24N2O2/c1-15-6-5-7-16(20-15)14-21-12-10-17(11-13-21)23-19-9-4-3-8-18(19)22-2/h3-9,17H,10-14H2,1-2H3
• InChIKey: NDVFGBSTTIEKCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2-methoxyphenoxy)piperidin-1-yl]methyl}-6-methylpyridine
• IUPAC传统名: 2-{[4-(2-methoxyphenoxy)piperidin-1-yl]methyl}-6-methylpyridine
• 别名: 2-{[4-(2-methoxyphenoxy)-1-piperidinyl]methyl}-6-methylpyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.69690335
• LogD (pH = 7.4): 2.1895015
• Log P: 2.4043522
• 摩尔折射率: 90.9605 cm^3
• 极化性: 35.836697 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: 2.73
• LOG S: -1.5
• 极化表面积: 34.59 Å^2
• 可自由旋转的化学键: 5