3-(1H-indol-3-yl)-1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 515503
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(C(=O)C2CN(C(=O)CCc3c[nH]c4c3cccc4)CCC2)n(ccn1)C
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1nccn1C)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H24N4O2/c1-24-12-10-22-21(24)20(27)16-5-4-11-25(14-16)19(26)9-8-15-13-23-18-7-3-2-6-17(15)18/h2-3,6-7,10,12-13,16,23H,4-5,8-9,11,14H2,1H3
• InChIKey: JBKNNEJHOTVTQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-indol-3-yl)-1-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(1H-indol-3-yl)-1-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]propan-1-one
• 别名: {1-[3-(1H-indol-3-yl)propanoyl]-3-piperidinyl}(1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.567773
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2445512
• LogD (pH = 7.4): 2.260534
• Log P: 2.2607424
• 摩尔折射率: 104.0424 cm^3
• 极化性: 40.815514 Å^3
• 极化表面积: 70.99 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: 3
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.44
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 5