2-(2-{[ethyl(oxan-4-yl)amino]methyl}phenoxy)-1-(4-methylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 366166
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: N1(C(=O)COc2c(CN(C3CCOCC3)CC)cccc2)CCC(CC1)C
• Canonical SMILES: CCN(C1CCOCC1)Cc1ccccc1OCC(=O)N1CCC(CC1)C
• InChI: InChI=1S/C22H34N2O3/c1-3-23(20-10-14-26-15-11-20)16-19-6-4-5-7-21(19)27-17-22(25)24-12-8-18(2)9-13-24/h4-7,18,20H,3,8-17H2,1-2H3
• InChIKey: PIFMUBUIMLGQRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[ethyl(oxan-4-yl)amino]methyl}phenoxy)-1-(4-methylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(2-{[ethyl(oxan-4-yl)amino]methyl}phenoxy)-1-(4-methylpiperidin-1-yl)ethanone
• 别名: N-ethyl-N-{2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]benzyl}tetrahydro-2H-pyran-4-amine

理论计算性质

JChem

• Acid pKa: 16.58602
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.93126935
• LogD (pH = 7.4): 0.5955075
• Log P: 2.3307433
• 摩尔折射率: 108.6788 cm^3
• 极化性: 42.43483 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.51
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7