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

• ChemBase编号: 821257
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1CCC(c2nnc[nH]2)CC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1CCC(CC1)c1nnc[nH]1
• InChI: InChI=1S/C18H23N5O/c1-12-15-9-14(24-2)3-4-16(15)21-17(12)10-23-7-5-13(6-8-23)18-19-11-20-22-18/h3-4,9,11,13,21H,5-8,10H2,1-2H3,(H,19,20,22)
• InChIKey: YOSNEZVSADYCCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.988621
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3509774
• LogD (pH = 7.4): 0.3638136
• Log P: 1.603001
• 摩尔折射率: 96.477 cm^3
• 极化性: 37.112366 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: 1.59
• LOG S: -1.92
• 极化表面积: 69.83 Å^2
• 可自由旋转的化学键: 4