3-(1H-indol-3-yl)-1-[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 533652
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1c([nH]nc1C)C1CCN(C(=O)CCc2c[nH]c3c2cccc3)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]nc(n1)C)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H23N5O/c1-13-21-19(23-22-13)14-8-10-24(11-9-14)18(25)7-6-15-12-20-17-5-3-2-4-16(15)17/h2-5,12,14,20H,6-11H2,1H3,(H,21,22,23)
• InChIKey: DJKVJBFOJAANCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.136827
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4401822
• LogD (pH = 7.4): 2.4327238
• Log P: 2.44039
• 摩尔折射率: 98.3915 cm^3
• 极化性: 38.02356 Å^3
• 极化表面积: 77.67 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: 1.67
• LOG S: -3.09
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 4