2-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1,5-dimethyl-1H-indole

• ChemBase编号: 610338
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(n(c2c(c1)cc(cc2)C)C)C(=O)N1CCC(c2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)c1cc2c(n1C)ccc(c2)C
• InChI: InChI=1S/C21H26N4O/c1-4-24-12-9-22-20(24)16-7-10-25(11-8-16)21(26)19-14-17-13-15(2)5-6-18(17)23(19)3/h5-6,9,12-14,16H,4,7-8,10-11H2,1-3H3
• InChIKey: SMVPHVJOSSJCDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1,5-dimethyl-1H-indole
• IUPAC传统名: 2-[4-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-1,5-dimethylindole
• 别名: 2-{[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-1,5-dimethyl-1H-indole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.1993732
• LogD (pH = 7.4): 2.8510787
• Log P: 2.8818798
• 摩尔折射率: 104.6687 cm^3
• 极化性: 40.39521 Å^3
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.05
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 3