3-butyl-4-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-1-methylpiperazin-2-one

• ChemBase编号: 787323
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: c1(C(=O)N2C(C(=O)N(CC2)C)CCCC)c(n(c(c1)C)CC)C
• Canonical SMILES: CCCCC1C(=O)N(C)CCN1C(=O)c1cc(n(c1C)CC)C
• InChI: InChI=1S/C18H29N3O2/c1-6-8-9-16-18(23)19(5)10-11-21(16)17(22)15-12-13(3)20(7-2)14(15)4/h12,16H,6-11H2,1-5H3
• InChIKey: PFEGYKFSNNBPEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-4-(1-ethyl-2,5-dimethyl-1H-pyrrole-3-carbonyl)-1-methylpiperazin-2-one
• IUPAC传统名: 3-butyl-4-(1-ethyl-2,5-dimethylpyrrole-3-carbonyl)-1-methylpiperazin-2-one
• 别名: 3-butyl-4-[(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)carbonyl]-1-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.08895
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2580209
• LogD (pH = 7.4): 2.2580209
• Log P: 2.2580209
• 摩尔折射率: 93.5844 cm^3
• 极化性: 35.05938 Å^3
• 极化表面积: 45.55 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: 2
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.15
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 5