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

• ChemBase编号: 436827
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: N1(C(=O)COc2c(CN(Cc3nccs3)C)cccc2)CCC(CC1)C
• Canonical SMILES: CN(Cc1ccccc1OCC(=O)N1CCC(CC1)C)Cc1nccs1
• InChI: InChI=1S/C20H27N3O2S/c1-16-7-10-23(11-8-16)20(24)15-25-18-6-4-3-5-17(18)13-22(2)14-19-21-9-12-26-19/h3-6,9,12,16H,7-8,10-11,13-15H2,1-2H3
• InChIKey: OJUIBZCDBCZVOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[methyl(1,3-thiazol-2-ylmethyl)amino]methyl}phenoxy)-1-(4-methylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(2-{[methyl(1,3-thiazol-2-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-(1,3-thiazol-2-ylmethyl)methanamine

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): 1.6930349
• LogD (pH = 7.4): 2.442772
• Log P: 2.4691818
• 摩尔折射率: 104.6027 cm^3
• 极化性: 40.633713 Å^3
• 极化表面积: 45.67 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: 3.52
• LOG S: -4.93
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7