5-methoxy-3-methyl-2-{[3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl}-1H-indole

• ChemBase编号: 511099
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1CC(c2nc(n[nH]2)C)CCC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1CCCC(C1)c1[nH]nc(n1)C
• InChI: InChI=1S/C19H25N5O/c1-12-16-9-15(25-3)6-7-17(16)21-18(12)11-24-8-4-5-14(10-24)19-20-13(2)22-23-19/h6-7,9,14,21H,4-5,8,10-11H2,1-3H3,(H,20,22,23)
• InChIKey: BYOLXHLZKGISIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.438299
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.07237039
• LogD (pH = 7.4): 1.6853994
• Log P: 2.8010616
• 摩尔折射率: 100.6379 cm^3
• 极化性: 38.864925 Å^3
• 极化表面积: 69.83 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: 4
• 质子供体: 2
• Log P: 1.95
• LOG S: -2.33
• 极化表面积: 69.83 Å^2
• 可自由旋转的化学键: 4