3-{2-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-4-[(3,5-dimethoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 543535
• 分子式: C25H35N3O4
• 平均质量: 441.5631
• 单一同位素质量: 441.26275662
• SMILES: C(=O)(CC1N(Cc2cc(cc(c2)OC)OC)CCNC1=O)N1C(CC=C)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CC=C)CCCN1C(=O)CC1C(=O)NCCN1Cc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C25H35N3O4/c1-5-8-25(9-6-2)10-7-12-28(25)23(29)17-22-24(30)26-11-13-27(22)18-19-14-20(31-3)16-21(15-19)32-4/h5-6,14-16,22H,1-2,7-13,17-18H2,3-4H3,(H,26,30)
• InChIKey: FBNLVOUVLZBULW-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-[(3,5-dimethoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 3-{2-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-4-[(3,5-dimethoxyphenyl)methyl]piperazin-2-one
• 别名: 3-[2-(2,2-diallyl-1-pyrrolidinyl)-2-oxoethyl]-4-(3,5-dimethoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.146386
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8562315
• LogD (pH = 7.4): 2.308722
• Log P: 2.319009
• 摩尔折射率: 125.4427 cm^3
• 极化性: 48.67104 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 3.8
• LOG S: -1.93
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 8