2-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-6-methoxy-1-methyl-1H-indole

• ChemBase编号: 366846
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(n(c2c(c1)ccc(c2)OC)C)C(=O)N1CC(c2n(ccn2)CC)CCC1
• Canonical SMILES: COc1ccc2c(c1)n(C)c(c2)C(=O)N1CCCC(C1)c1nccn1CC
• InChI: InChI=1S/C21H26N4O2/c1-4-24-11-9-22-20(24)16-6-5-10-25(14-16)21(26)19-12-15-7-8-17(27-3)13-18(15)23(19)2/h7-9,11-13,16H,4-6,10,14H2,1-3H3
• InChIKey: IGFSGUBKGFHZPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-6-methoxy-1-methyl-1H-indole
• IUPAC传统名: 2-[3-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-6-methoxy-1-methylindole
• 别名: 2-{[3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-6-methoxy-1-methyl-1H-indole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6978757
• LogD (pH = 7.4): 2.3376431
• Log P: 2.3666945
• 摩尔折射率: 105.9367 cm^3
• 极化性: 41.136005 Å^3
• 极化表面积: 52.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.03
• LOG S: -2.75
• 极化表面积: 52.29 Å^2
• 可自由旋转的化学键: 4