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

• ChemBase编号: 500120
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(n(cnn1)C)C1CCN(C(=O)CCCc2c[nH]c3c2cccc3)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nncn1C)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H25N5O/c1-24-14-22-23-20(24)15-9-11-25(12-10-15)19(26)8-4-5-16-13-21-18-7-3-2-6-17(16)18/h2-3,6-7,13-15,21H,4-5,8-12H2,1H3
• InChIKey: SUSFWIHYJVUEHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.170927
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7766619
• LogD (pH = 7.4): 1.7768222
• Log P: 1.7768242
• 摩尔折射率: 103.5743 cm^3
• 极化性: 39.875244 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.25
• LOG S: -5.25
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5