2-(2-{[methyl(1H-pyrazol-3-ylmethyl)amino]methyl}phenoxy)-1-(4-methylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 326056
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1(C(=O)COc2c(CN(Cc3n[nH]cc3)C)cccc2)CCC(CC1)C
• Canonical SMILES: CN(Cc1ccccc1OCC(=O)N1CCC(CC1)C)Cc1n[nH]cc1
• InChI: InChI=1S/C20H28N4O2/c1-16-8-11-24(12-9-16)20(25)15-26-19-6-4-3-5-17(19)13-23(2)14-18-7-10-21-22-18/h3-7,10,16H,8-9,11-15H2,1-2H3,(H,21,22)
• InChIKey: OZPVWDWRXIYICM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[methyl(1H-pyrazol-3-ylmethyl)amino]methyl}phenoxy)-1-(4-methylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(2-{[methyl(1H-pyrazol-3-ylmethyl)amino]methyl}phenoxy)-1-(4-methylpiperidin-1-yl)ethanone
• 别名: N-methyl-1-{2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl}-N-(1H-pyrazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 14.189215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.159093
• LogD (pH = 7.4): 2.0801077
• Log P: 2.1228783
• 摩尔折射率: 103.2325 cm^3
• 极化性: 39.6632 Å^3
• 极化表面积: 61.46 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: 1
• Log P: 2.3
• LOG S: -3.76
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7