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

• ChemBase编号: 530455
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(C(=O)N2C(C(=O)N(CC2)C)CC)[nH]c2c(c1C)cc(cc2C)C
• Canonical SMILES: CCC1C(=O)N(C)CCN1C(=O)c1[nH]c2c(c1C)cc(cc2C)C
• InChI: InChI=1S/C19H25N3O2/c1-6-15-18(23)21(5)7-8-22(15)19(24)17-13(4)14-10-11(2)9-12(3)16(14)20-17/h9-10,15,20H,6-8H2,1-5H3
• InChIKey: CISVQCSLBNXPMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0363455
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.86842
• LogD (pH = 7.4): 2.86842
• Log P: 2.8684201
• 摩尔折射率: 95.7665 cm^3
• 极化性: 37.03256 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: 1.33
• LOG S: -2.72
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 2