1-(4-methoxyphenyl)-2,2-dimethyl-4-(1H-pyrrole-2-carbonyl)piperazine

• ChemBase编号: 702005
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: N1(C(=O)c2[nH]ccc2)CC(N(CC1)c1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C18H23N3O2/c1-18(2)13-20(17(22)16-5-4-10-19-16)11-12-21(18)14-6-8-15(23-3)9-7-14/h4-10,19H,11-13H2,1-3H3
• InChIKey: YNKIAKDBNDGNNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-2,2-dimethyl-4-(1H-pyrrole-2-carbonyl)piperazine
• IUPAC传统名: 1-(4-methoxyphenyl)-2,2-dimethyl-4-(1H-pyrrole-2-carbonyl)piperazine
• 别名: 1-(4-methoxyphenyl)-2,2-dimethyl-4-(1H-pyrrol-2-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 13.756308
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5350943
• LogD (pH = 7.4): 2.5486677
• Log P: 2.5488436
• 摩尔折射率: 91.6349 cm^3
• 极化性: 34.44345 Å^3
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.64
• LOG S: -2.03
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 3