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

• ChemBase编号: 343597
• 分子式: C25H35N3O3
• 平均质量: 425.5637
• 单一同位素质量: 425.267842
• SMILES: C(=O)(CC1N(Cc2ccc(cc2)OCC)CCNC1=O)N1C(CC=C)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CC=C)CCCN1C(=O)CC1C(=O)NCCN1Cc1ccc(cc1)OCC
• InChI: InChI=1S/C25H35N3O3/c1-4-12-25(13-5-2)14-7-16-28(25)23(29)18-22-24(30)26-15-17-27(22)19-20-8-10-21(11-9-20)31-6-3/h4-5,8-11,22H,1-2,6-7,12-19H2,3H3,(H,26,30)
• InChIKey: UHWKFSHTGHSUEJ-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-[(4-ethoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 3-{2-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-4-[(4-ethoxyphenyl)methyl]piperazin-2-one
• 别名: 3-[2-(2,2-diallyl-1-pyrrolidinyl)-2-oxoethyl]-4-(4-ethoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.179262
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.157018
• LogD (pH = 7.4): 2.8134415
• Log P: 2.8334882
• 摩尔折射率: 123.7281 cm^3
• 极化性: 47.99475 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 4.24
• LOG S: -2.48
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8