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

• ChemBase编号: 645607
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N1(C(=O)COc2c(CN(Cc3cnccc3)C)cccc2)CCC(CC1)C
• Canonical SMILES: CN(Cc1ccccc1OCC(=O)N1CCC(CC1)C)Cc1cccnc1
• InChI: InChI=1S/C22H29N3O2/c1-18-9-12-25(13-10-18)22(26)17-27-21-8-4-3-7-20(21)16-24(2)15-19-6-5-11-23-14-19/h3-8,11,14,18H,9-10,12-13,15-17H2,1-2H3
• InChIKey: XDMNRAOUOPVAFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[methyl(pyridin-3-ylmethyl)amino]methyl}phenoxy)-1-(4-methylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(2-{[methyl(pyridin-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-(pyridin-3-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): 0.6279876
• LogD (pH = 7.4): 2.2204468
• Log P: 2.51955
• 摩尔折射率: 107.9104 cm^3
• 极化性: 41.96187 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: 2.71
• LOG S: -2.89
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7