7-chloro-3-methyl-2-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}-1H-indole

• ChemBase编号: 613526
• 分子式: C18H21ClN4O
• 平均质量: 344.83854
• 单一同位素质量: 344.14038899
• SMILES: c1([nH]c2c(c1C)cccc2Cl)CN1CCC(c2nc(on2)C)CC1
• Canonical SMILES: Cc1onc(n1)C1CCN(CC1)Cc1[nH]c2c(c1C)cccc2Cl
• InChI: InChI=1S/C18H21ClN4O/c1-11-14-4-3-5-15(19)17(14)21-16(11)10-23-8-6-13(7-9-23)18-20-12(2)24-22-18/h3-5,13,21H,6-10H2,1-2H3
• InChIKey: URASKZDHFYDICE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-3-methyl-2-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}-1H-indole
• IUPAC传统名: 7-chloro-3-methyl-2-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}-1H-indole
• 别名: 7-chloro-3-methyl-2-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]methyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 15.675691
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6131191
• LogD (pH = 7.4): 3.2985077
• Log P: 3.7224872
• 摩尔折射率: 96.8881 cm^3
• 极化性: 37.403774 Å^3
• 极化表面积: 57.95 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: 4
• 质子供体: 1
• Log P: 3.28
• LOG S: -3.5
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 3