4-(2,3-dimethyl-1H-indole-5-carbonyl)-5-methyl-1-(3-methylphenyl)piperazin-2-one

• ChemBase编号: 864906
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: N1(C(=O)c2cc3c(c([nH]c3cc2)C)C)CC(=O)N(CC1C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)N1CC(C)N(CC1=O)C(=O)c1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C23H25N3O2/c1-14-6-5-7-19(10-14)26-12-15(2)25(13-22(26)27)23(28)18-8-9-21-20(11-18)16(3)17(4)24-21/h5-11,15,24H,12-13H2,1-4H3
• InChIKey: VHNDWQXXUSMTAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dimethyl-1H-indole-5-carbonyl)-5-methyl-1-(3-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(2,3-dimethyl-1H-indole-5-carbonyl)-5-methyl-1-(3-methylphenyl)piperazin-2-one
• 别名: 4-[(2,3-dimethyl-1H-indol-5-yl)carbonyl]-5-methyl-1-(3-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.279276
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6178057
• LogD (pH = 7.4): 3.6178057
• Log P: 3.6178057
• 摩尔折射率: 111.176 cm^3
• 极化性: 42.935555 Å^3
• 极化表面积: 56.41 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: 2.96
• LOG S: -4.46
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2