1-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-[4-(dimethylamino)phenyl]ethan-1-one

• ChemBase编号: 387503
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: c1(C2CN(C(=O)Cc3ccc(N(C)C)cc3)CCC2)n(ccn1)CCN(C)C
• Canonical SMILES: CN(CCn1ccnc1C1CCCN(C1)C(=O)Cc1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C22H33N5O/c1-24(2)14-15-26-13-11-23-22(26)19-6-5-12-27(17-19)21(28)16-18-7-9-20(10-8-18)25(3)4/h7-11,13,19H,5-6,12,14-17H2,1-4H3
• InChIKey: AVRUMEJBKJUMCA-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-[4-(dimethylamino)phenyl]ethan-1-one
• IUPAC传统名: 1-(3-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}piperidin-1-yl)-2-[4-(dimethylamino)phenyl]ethanone
• 别名: 4-[2-(3-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}piperidin-1-yl)-2-oxoethyl]-N,N-dimethylaniline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5471214
• LogD (pH = 7.4): 0.5013388
• Log P: 2.0319724
• 摩尔折射率: 115.3633 cm^3
• 极化性: 43.741077 Å^3
• 极化表面积: 44.61 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: 3
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.61
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 7