2-(methylamino)-1-[4-(2-methylphenoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 568340
• 分子式: C15H22N2O2
• 平均质量: 262.34738
• 单一同位素质量: 262.16812795
• SMILES: N1(C(=O)CNC)CCC(Oc2c(C)cccc2)CC1
• Canonical SMILES: CNCC(=O)N1CCC(CC1)Oc1ccccc1C
• InChI: InChI=1S/C15H22N2O2/c1-12-5-3-4-6-14(12)19-13-7-9-17(10-8-13)15(18)11-16-2/h3-6,13,16H,7-11H2,1-2H3
• InChIKey: CCCKXKHJOTXCTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-1-[4-(2-methylphenoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(methylamino)-1-[4-(2-methylphenoxy)piperidin-1-yl]ethanone
• 别名: N-methyl-2-[4-(2-methylphenoxy)-1-piperidinyl]-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8847598
• LogD (pH = 7.4): -0.33329788
• Log P: 1.091147
• 摩尔折射率: 75.419 cm^3
• 极化性: 29.507666 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 1.87
• LOG S: -2.71
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4