2-{2-[4-(2-methylphenoxy)piperidin-1-yl]ethyl}pyridine

• ChemBase编号: 686454
• 分子式: C19H24N2O
• 平均质量: 296.40666
• 单一同位素质量: 296.1888634
• SMILES: N1(CCc2ncccc2)CCC(Oc2c(C)cccc2)CC1
• Canonical SMILES: Cc1ccccc1OC1CCN(CC1)CCc1ccccn1
• InChI: InChI=1S/C19H24N2O/c1-16-6-2-3-8-19(16)22-18-10-14-21(15-11-18)13-9-17-7-4-5-12-20-17/h2-8,12,18H,9-11,13-15H2,1H3
• InChIKey: WYUPLAPBLZKYQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-(2-methylphenoxy)piperidin-1-yl]ethyl}pyridine
• IUPAC传统名: 2-{2-[4-(2-methylphenoxy)piperidin-1-yl]ethyl}pyridine
• 别名: 2-{2-[4-(2-methylphenoxy)-1-piperidinyl]ethyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.40064633
• LogD (pH = 7.4): 2.1722865
• Log P: 3.1810875
• 摩尔折射率: 89.6464 cm^3
• 极化性: 35.107006 Å^3
• 极化表面积: 25.36 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: 3
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.8
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 5