4-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-N,N-dimethylaniline

• ChemBase编号: 617296
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(C2CN(C(=O)c3ccc(N(C)C)cc3)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C19H26N4O/c1-4-22-13-11-20-18(22)16-6-5-12-23(14-16)19(24)15-7-9-17(10-8-15)21(2)3/h7-11,13,16H,4-6,12,14H2,1-3H3
• InChIKey: NFVFFJLINSLVLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-N,N-dimethylaniline
• IUPAC传统名: 4-[3-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-N,N-dimethylaniline
• 别名: (4-{[3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}phenyl)dimethylamine

理论计算性质

JChem

• 摩尔折射率: 98.0414 cm^3
• 极化性: 36.46854 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7171663
• LogD (pH = 7.4): 2.3608687
• Log P: 2.3899705

Provided by Chembridge

• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 0
• Log P: 1.57
• LOG S: -2.92