4-(1-tert-butyl-1H-pyrrole-3-carbonyl)-1-[(3,5-dimethylphenyl)methyl]piperazin-2-one

• ChemBase编号: 664688
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: c1(C(=O)N2CC(=O)N(Cc3cc(cc(c3)C)C)CC2)cn(cc1)C(C)(C)C
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)C(=O)c1ccn(c1)C(C)(C)C
• InChI: InChI=1S/C22H29N3O2/c1-16-10-17(2)12-18(11-16)13-23-8-9-24(15-20(23)26)21(27)19-6-7-25(14-19)22(3,4)5/h6-7,10-12,14H,8-9,13,15H2,1-5H3
• InChIKey: SSHDSLFGPAOJDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-tert-butyl-1H-pyrrole-3-carbonyl)-1-[(3,5-dimethylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-(1-tert-butylpyrrole-3-carbonyl)-1-[(3,5-dimethylphenyl)methyl]piperazin-2-one
• 别名: 4-[(1-tert-butyl-1H-pyrrol-3-yl)carbonyl]-1-(3,5-dimethylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.404177
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.3269417
• LogD (pH = 7.4): 3.3269417
• Log P: 3.3269417
• 摩尔折射率: 108.8171 cm^3
• 极化性: 40.963276 Å^3
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.27
• LOG S: -3.82
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4