(2-{2-[1-(2-methoxy-4-methylbenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

• ChemBase编号: 423445
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: C(=O)(c1c(cc(cc1)C)OC)N1CC(c2n(ccn2)CCN(C)C)CCC1
• Canonical SMILES: COc1cc(C)ccc1C(=O)N1CCCC(C1)c1nccn1CCN(C)C
• InChI: InChI=1S/C21H30N4O2/c1-16-7-8-18(19(14-16)27-4)21(26)25-10-5-6-17(15-25)20-22-9-11-24(20)13-12-23(2)3/h7-9,11,14,17H,5-6,10,12-13,15H2,1-4H3
• InChIKey: BJXXZLUVLKSNNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{2-[1-(2-methoxy-4-methylbenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{2-[1-(2-methoxy-4-methylbenzoyl)piperidin-3-yl]imidazol-1-yl}ethyl)dimethylamine
• 别名: (2-{2-[1-(2-methoxy-4-methylbenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1852685
• LogD (pH = 7.4): 0.77020425
• Log P: 2.2995133
• 摩尔折射率: 108.3877 cm^3
• 极化性: 41.14139 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.2
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6