1-ethyl-4-{[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]methyl}-1H-indole

• ChemBase编号: 614267
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(C(=O)C2CN(Cc3c4ccn(c4ccc3)CC)CCC2)n(ccn1)C
• Canonical SMILES: CCn1ccc2c1cccc2CN1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C21H26N4O/c1-3-25-12-9-18-16(6-4-8-19(18)25)14-24-11-5-7-17(15-24)20(26)21-22-10-13-23(21)2/h4,6,8-10,12-13,17H,3,5,7,11,14-15H2,1-2H3
• InChIKey: CMTRZIQZTLEMLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]methyl}-1H-indole
• IUPAC传统名: 1-ethyl-4-{[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]methyl}indole
• 别名: {1-[(1-ethyl-1H-indol-4-yl)methyl]-3-piperidinyl}(1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.794354
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.10537667
• LogD (pH = 7.4): 1.843684
• Log P: 3.0598967
• 摩尔折射率: 104.7062 cm^3
• 极化性: 41.07853 Å^3
• 极化表面积: 43.06 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: 2.64
• LOG S: -3.0
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 5