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

• ChemBase编号: 498108
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1CCC(c2n[nH]cc2)CC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1CCC(CC1)c1n[nH]cc1
• InChI: InChI=1S/C19H24N4O/c1-13-16-11-15(24-2)3-4-18(16)21-19(13)12-23-9-6-14(7-10-23)17-5-8-20-22-17/h3-5,8,11,14,21H,6-7,9-10,12H2,1-2H3,(H,20,22)
• InChIKey: WBHUMAGOPJJSEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.134275
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.0038028378
• LogD (pH = 7.4): 1.7128222
• Log P: 2.9944122
• 摩尔折射率: 97.1442 cm^3
• 极化性: 38.002308 Å^3
• 极化表面积: 56.94 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: 3
• 质子供体: 2
• Log P: 2.24
• LOG S: -2.47
• 极化表面积: 56.94 Å^2
• 可自由旋转的化学键: 4