2-(4-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}phenoxy)-1-(4-methylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 622334
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: N1(C(=O)COc2ccc(CN(CC3OCCOC3)C)cc2)CCC(CC1)C
• Canonical SMILES: CN(Cc1ccc(cc1)OCC(=O)N1CCC(CC1)C)CC1COCCO1
• InChI: InChI=1S/C21H32N2O4/c1-17-7-9-23(10-8-17)21(24)16-27-19-5-3-18(4-6-19)13-22(2)14-20-15-25-11-12-26-20/h3-6,17,20H,7-16H2,1-2H3
• InChIKey: VPYQGBSCKAIUBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}phenoxy)-1-(4-methylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-{[(1,4-dioxan-2-ylmethyl)(methyl)amino]methyl}phenoxy)-1-(4-methylpiperidin-1-yl)ethanone
• 别名: (1,4-dioxan-2-ylmethyl)methyl{4-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]benzyl}amine

理论计算性质

JChem

• Acid pKa: 16.586525
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.87268203
• LogD (pH = 7.4): 0.90080917
• Log P: 1.8070405
• 摩尔折射率: 105.2429 cm^3
• 极化性: 41.28944 Å^3
• 极化表面积: 51.24 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: 5
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.73
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 7