1-methyl-6-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}-1H-indole

• ChemBase编号: 624374
• 分子式: C19H23N3O
• 平均质量: 309.40542
• 单一同位素质量: 309.18411237
• SMILES: c1(noc(c1)C)C1N(Cc2cc3n(ccc3cc2)C)CCCC1
• Canonical SMILES: Cc1onc(c1)C1CCCCN1Cc1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C19H23N3O/c1-14-11-17(20-23-14)18-5-3-4-9-22(18)13-15-6-7-16-8-10-21(2)19(16)12-15/h6-8,10-12,18H,3-5,9,13H2,1-2H3
• InChIKey: IQSKYMHVEFTXJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}-1H-indole
• IUPAC传统名: 1-methyl-6-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}indole
• 别名: 1-methyl-6-{[2-(5-methylisoxazol-3-yl)piperidin-1-yl]methyl}-1H-indole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6683161
• LogD (pH = 7.4): 3.3097155
• Log P: 3.6694548
• 摩尔折射率: 93.1533 cm^3
• 极化性: 36.501625 Å^3
• 极化表面积: 34.2 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: 3
• 质子供体: 0
• Log P: 2.83
• LOG S: -2.87
• 极化表面积: 34.2 Å^2
• 可自由旋转的化学键: 3