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

• ChemBase编号: 634379
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(C2CN(C(=O)c3cc(c(cc3)OC)C)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: COc1ccc(cc1C)C(=O)N1CCCC(C1)c1nccn1CCN(C)C
• InChI: InChI=1S/C21H30N4O2/c1-16-14-17(7-8-19(16)27-4)21(26)25-10-5-6-18(15-25)20-22-9-11-24(20)13-12-23(2)3/h7-9,11,14,18H,5-6,10,12-13,15H2,1-4H3
• InChIKey: GBGKXUQRXOKNIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{2-[1-(4-methoxy-3-methylbenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{2-[1-(4-methoxy-3-methylbenzoyl)piperidin-3-yl]imidazol-1-yl}ethyl)dimethylamine
• 别名: (2-{2-[1-(4-methoxy-3-methylbenzoyl)-3-piperidinyl]-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): -1.1852686
• LogD (pH = 7.4): 0.77020425
• Log P: 2.2995133
• 摩尔折射率: 108.3877 cm^3
• 极化性: 41.13963 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: 1.77
• LOG S: -3.41
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 6