2-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1-methyl-1H-indole

• ChemBase编号: 676588
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1CC(c2n(ccn2)CCOC)CCC1
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C21H26N4O2/c1-23-18-8-4-3-6-16(18)14-19(23)21(26)25-10-5-7-17(15-25)20-22-9-11-24(20)12-13-27-2/h3-4,6,8-9,11,14,17H,5,7,10,12-13,15H2,1-2H3
• InChIKey: MATJQSQLTNSXFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1-methyl-1H-indole
• IUPAC传统名: 2-{3-[1-(2-methoxyethyl)imidazol-2-yl]piperidine-1-carbonyl}-1-methylindole
• 别名: 2-({3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-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): 1.4619799
• LogD (pH = 7.4): 2.0927615
• Log P: 2.1205823
• 摩尔折射率: 105.7684 cm^3
• 极化性: 41.15347 Å^3
• 极化表面积: 52.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.59
• LOG S: -2.38
• 极化表面积: 52.29 Å^2
• 可自由旋转的化学键: 5