5-butyl-1-(2-methoxyphenyl)-4-(1-methyl-1H-pyrrole-2-carbonyl)piperazin-2-one

• ChemBase编号: 336605
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)c2n(ccc2)C)CC(=O)N(CC1CCCC)c1c(OC)cccc1
• Canonical SMILES: CCCCC1CN(C(=O)CN1C(=O)c1cccn1C)c1ccccc1OC
• InChI: InChI=1S/C21H27N3O3/c1-4-5-9-16-14-24(17-10-6-7-12-19(17)27-3)20(25)15-23(16)21(26)18-11-8-13-22(18)2/h6-8,10-13,16H,4-5,9,14-15H2,1-3H3
• InChIKey: NJWAOMKYYCRYLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-1-(2-methoxyphenyl)-4-(1-methyl-1H-pyrrole-2-carbonyl)piperazin-2-one
• IUPAC传统名: 5-butyl-1-(2-methoxyphenyl)-4-(1-methylpyrrole-2-carbonyl)piperazin-2-one
• 别名: 5-butyl-1-(2-methoxyphenyl)-4-[(1-methyl-1H-pyrrol-2-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.231803
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7701893
• LogD (pH = 7.4): 2.7701893
• Log P: 2.7701893
• 摩尔折射率: 104.5796 cm^3
• 极化性: 39.950863 Å^3
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.7
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 6