3,5,7-trimethyl-2-[4-(pyridin-4-yl)piperazine-1-carbonyl]-1H-indole

• ChemBase编号: 591816
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N1CCN(c2ccncc2)CC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C21H24N4O/c1-14-12-15(2)19-18(13-14)16(3)20(23-19)21(26)25-10-8-24(9-11-25)17-4-6-22-7-5-17/h4-7,12-13,23H,8-11H2,1-3H3
• InChIKey: AYLIOUSNOPYAAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5,7-trimethyl-2-[4-(pyridin-4-yl)piperazine-1-carbonyl]-1H-indole
• IUPAC传统名: 3,5,7-trimethyl-2-[4-(pyridin-4-yl)piperazine-1-carbonyl]-1H-indole
• 别名: 3,5,7-trimethyl-2-{[4-(4-pyridinyl)-1-piperazinyl]carbonyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 14.053655
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.367902
• LogD (pH = 7.4): 2.5162115
• Log P: 3.350833
• 摩尔折射率: 105.4091 cm^3
• 极化性: 40.146446 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.09
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2