2-(2-{[methyl(oxan-2-ylmethyl)amino]methyl}phenoxy)-1-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 517680
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: C(=O)(N1CCCCC1)COc1c(CN(CC2OCCCC2)C)cccc1
• Canonical SMILES: CN(Cc1ccccc1OCC(=O)N1CCCCC1)CC1CCCCO1
• InChI: InChI=1S/C21H32N2O3/c1-22(16-19-10-5-8-14-25-19)15-18-9-3-4-11-20(18)26-17-21(24)23-12-6-2-7-13-23/h3-4,9,11,19H,2,5-8,10,12-17H2,1H3
• InChIKey: BSGIYWZIAGZTHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[methyl(oxan-2-ylmethyl)amino]methyl}phenoxy)-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(2-{[methyl(oxan-2-ylmethyl)amino]methyl}phenoxy)-1-(piperidin-1-yl)ethanone
• 别名: N-methyl-1-[2-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-N-(tetrahydro-2H-pyran-2-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 16.586203
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.20955087
• LogD (pH = 7.4): 1.9611503
• Log P: 2.588888
• 摩尔折射率: 103.7618 cm^3
• 极化性: 40.592754 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: 2.46
• LOG S: -3.93
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7