1-benzyl-3-methyl-4-(3,5,7-trimethyl-1H-indole-2-carbonyl)piperazin-2-one

• ChemBase编号: 818256
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: c1(C(=O)N2C(C(=O)N(CC2)Cc2ccccc2)C)[nH]c2c(c1C)cc(cc2C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N1CCN(C(=O)C1C)Cc1ccccc1
• InChI: InChI=1S/C24H27N3O2/c1-15-12-16(2)21-20(13-15)17(3)22(25-21)24(29)27-11-10-26(23(28)18(27)4)14-19-8-6-5-7-9-19/h5-9,12-13,18,25H,10-11,14H2,1-4H3
• InChIKey: UMBNPSFRFQWHTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-3-methyl-4-(3,5,7-trimethyl-1H-indole-2-carbonyl)piperazin-2-one
• IUPAC传统名: 1-benzyl-3-methyl-4-(3,5,7-trimethyl-1H-indole-2-carbonyl)piperazin-2-one
• 别名: 1-benzyl-3-methyl-4-[(3,5,7-trimethyl-1H-indol-2-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.036724
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0703707
• LogD (pH = 7.4): 4.0703707
• Log P: 4.0703707
• 摩尔折射率: 115.8551 cm^3
• 极化性: 44.79917 Å^3
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.22
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 3