2-[2-({methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}methyl)phenoxy]-1-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 684314
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1(c(ncc1)C)CCN(Cc1c(OCC(=O)N2CCCCC2)cccc1)C
• Canonical SMILES: CN(Cc1ccccc1OCC(=O)N1CCCCC1)CCn1ccnc1C
• InChI: InChI=1S/C21H30N4O2/c1-18-22-10-13-24(18)15-14-23(2)16-19-8-4-5-9-20(19)27-17-21(26)25-11-6-3-7-12-25/h4-5,8-10,13H,3,6-7,11-12,14-17H2,1-2H3
• InChIKey: MVFILHWHIPYDJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-({methyl[2-(2-methyl-1H-imidazol-1-yl)ethyl]amino}methyl)phenoxy]-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[2-({methyl[2-(2-methylimidazol-1-yl)ethyl]amino}methyl)phenoxy]-1-(piperidin-1-yl)ethanone
• 别名: N-methyl-2-(2-methyl-1H-imidazol-1-yl)-N-[2-(2-oxo-2-piperidin-1-ylethoxy)benzyl]ethanamine

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): -1.3257282
• LogD (pH = 7.4): 0.93746215
• Log P: 1.7557219
• 摩尔折射率: 107.2873 cm^3
• 极化性: 41.355366 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.52
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8