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

• ChemBase编号: 724870
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1c([nH]cc1C)CN(Cc1c(OCC(=O)N2CCC(CC2)C)cccc1)C
• Canonical SMILES: CN(Cc1[nH]cc(n1)C)Cc1ccccc1OCC(=O)N1CCC(CC1)C
• InChI: InChI=1S/C21H30N4O2/c1-16-8-10-25(11-9-16)21(26)15-27-19-7-5-4-6-18(19)13-24(3)14-20-22-12-17(2)23-20/h4-7,12,16H,8-11,13-15H2,1-3H3,(H,22,23)
• InChIKey: HKZCJUHPTMPEOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.009434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9082662
• LogD (pH = 7.4): 1.7819583
• Log P: 1.823289
• 摩尔折射率: 106.9406 cm^3
• 极化性: 41.435658 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: 2.51
• LOG S: -4.04
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7