2-methyl-4-{3-[4-(1H-pyrrole-2-carbonyl)piperazine-1-carbonyl]phenyl}butan-2-ol

• ChemBase编号: 477098
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(N1CCN(C(=O)c2cc(CCC(O)(C)C)ccc2)CC1)c1[nH]ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CCN(CC1)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C21H27N3O3/c1-21(2,27)9-8-16-5-3-6-17(15-16)19(25)23-11-13-24(14-12-23)20(26)18-7-4-10-22-18/h3-7,10,15,22,27H,8-9,11-14H2,1-2H3
• InChIKey: SJVQQRHQMRFGTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{3-[4-(1H-pyrrole-2-carbonyl)piperazine-1-carbonyl]phenyl}butan-2-ol
• IUPAC传统名: 2-methyl-4-{3-[4-(1H-pyrrole-2-carbonyl)piperazine-1-carbonyl]phenyl}butan-2-ol
• 别名: 2-methyl-4-(3-{[4-(1H-pyrrol-2-ylcarbonyl)-1-piperazinyl]carbonyl}phenyl)-2-butanol

理论计算性质

JChem

• Acid pKa: 13.746994
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8623434
• LogD (pH = 7.4): 1.8623434
• Log P: 1.8623437
• 摩尔折射率: 105.7868 cm^3
• 极化性: 39.69387 Å^3
• 极化表面积: 76.64 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: 3
• 质子供体: 2
• Log P: -1.04
• LOG S: -2.32
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 5