4-{3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl}-1-phenylpiperazin-2-one

• ChemBase编号: 446170
• 分子式: C28H29N3O3
• 平均质量: 455.54816
• 单一同位素质量: 455.2208918
• SMILES: N1(C(=O)CN(C(=O)CCC2(NC(=O)CC2)Cc2c3c(ccc2)cccc3)CC1)c1ccccc1
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCN(C(=O)C1)c1ccccc1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C28H29N3O3/c32-25-13-15-28(29-25,19-22-9-6-8-21-7-4-5-12-24(21)22)16-14-26(33)30-17-18-31(27(34)20-30)23-10-2-1-3-11-23/h1-12H,13-20H2,(H,29,32)
• InChIKey: ZNIHEATWXLYOEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl}-1-phenylpiperazin-2-one
• IUPAC传统名: 4-{3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl}-1-phenylpiperazin-2-one
• 别名: 4-{3-[2-(1-naphthylmethyl)-5-oxo-2-pyrrolidinyl]propanoyl}-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.206846
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6554306
• LogD (pH = 7.4): 2.6554306
• Log P: 2.6554306
• 摩尔折射率: 130.2989 cm^3
• 极化性: 51.688427 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 4.67
• LOG S: -3.61
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6