2-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-N,N-dimethylaniline

• ChemBase编号: 752421
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CCCN(C)C)CC2)c(N(C)C)cccc1
• Canonical SMILES: CN(CCCn1ccnc1C1CCN(CC1)C(=O)c1ccccc1N(C)C)C
• InChI: InChI=1S/C22H33N5O/c1-24(2)13-7-14-26-17-12-23-21(26)18-10-15-27(16-11-18)22(28)19-8-5-6-9-20(19)25(3)4/h5-6,8-9,12,17-18H,7,10-11,13-16H2,1-4H3
• InChIKey: YQNVWCGZLMQOHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidine-1-carbonyl)-N,N-dimethylaniline
• IUPAC传统名: 2-(4-{1-[3-(dimethylamino)propyl]imidazol-2-yl}piperidine-1-carbonyl)-N,N-dimethylaniline
• 别名: 2-[(4-{1-[3-(dimethylamino)propyl]-1H-imidazol-2-yl}piperidin-1-yl)carbonyl]-N,N-dimethylaniline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1414566
• LogD (pH = 7.4): -0.31573412
• Log P: 1.9558593
• 摩尔折射率: 116.3313 cm^3
• 极化性: 43.524315 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: 0.87
• LOG S: -2.74
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 7