1-{2-[1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]ethyl}pyrrolidin-2-one

• ChemBase编号: 862585
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N1CCC(CCN2C(=O)CCC2)CC1
• Canonical SMILES: O=C1CCCN1CCC1CCN(CC1)C(=O)c1ccc(n1C)c1ccccc1
• InChI: InChI=1S/C23H29N3O2/c1-24-20(19-6-3-2-4-7-19)9-10-21(24)23(28)26-16-12-18(13-17-26)11-15-25-14-5-8-22(25)27/h2-4,6-7,9-10,18H,5,8,11-17H2,1H3
• InChIKey: DTZFAWWLWZKSKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-(1-methyl-5-phenyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[1-(1-methyl-5-phenylpyrrole-2-carbonyl)piperidin-4-yl]ethyl}pyrrolidin-2-one
• 别名: 1-(2-{1-[(1-methyl-5-phenyl-1H-pyrrol-2-yl)carbonyl]-4-piperidinyl}ethyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.369945
• LogD (pH = 7.4): 2.369945
• Log P: 2.369945
• 摩尔折射率: 111.5901 cm^3
• 极化性: 43.589043 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: 1.31
• LOG S: -3.09
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 5