1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(3-methylphenoxy)ethan-1-one

• ChemBase编号: 501484
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(C2CN(C(=O)COc3cc(ccc3)C)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)COc1cccc(c1)C)C
• InChI: InChI=1S/C21H30N4O2/c1-17-6-4-8-19(14-17)27-16-20(26)25-10-5-7-18(15-25)21-22-9-11-24(21)13-12-23(2)3/h4,6,8-9,11,14,18H,5,7,10,12-13,15-16H2,1-3H3
• InChIKey: FFXYSRGZPOLXEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-(3-methylphenoxy)ethan-1-one
• IUPAC传统名: 1-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-2-(3-methylphenoxy)ethanone
• 别名: N,N-dimethyl-2-(2-{1-[(3-methylphenoxy)acetyl]piperidin-3-yl}-1H-imidazol-1-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 16.580109
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3648697
• LogD (pH = 7.4): 0.59060436
• Log P: 2.1199136
• 摩尔折射率: 107.2161 cm^3
• 极化性: 41.35867 Å^3
• 极化表面积: 50.6 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: 1.88
• LOG S: -3.51
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7