3-{2-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-4-(3-phenylpropyl)piperazin-2-one

• ChemBase编号: 329707
• 分子式: C25H35N3O2
• 平均质量: 409.5643
• 单一同位素质量: 409.27292738
• SMILES: C(=O)(CC1C(=O)NCCN1CCCc1ccccc1)N1C(CC=C)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CC=C)CCCN1C(=O)CC1N(CCCc2ccccc2)CCNC1=O
• InChI: InChI=1S/C25H35N3O2/c1-3-13-25(14-4-2)15-9-18-28(25)23(29)20-22-24(30)26-16-19-27(22)17-8-12-21-10-6-5-7-11-21/h3-7,10-11,22H,1-2,8-9,12-20H2,(H,26,30)
• InChIKey: ZFJQHAPORLSLAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-4-(3-phenylpropyl)piperazin-2-one
• IUPAC传统名: 3-{2-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-4-(3-phenylpropyl)piperazin-2-one
• 别名: 3-[2-(2,2-diallyl-1-pyrrolidinyl)-2-oxoethyl]-4-(3-phenylpropyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.530551
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8977798
• LogD (pH = 7.4): 3.233401
• Log P: 3.3675814
• 摩尔折射率: 121.8723 cm^3
• 极化性: 47.25496 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.54
• LOG S: -2.07
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 10