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

• ChemBase编号: 496819
• 分子式: C24H32FN3O3
• 平均质量: 429.5275832
• 单一同位素质量: 429.24277012
• SMILES: C(=O)(CC1N(Cc2c(cc(cc2)OC)F)CCNC1=O)N1C(CC=C)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CC=C)CCCN1C(=O)CC1C(=O)NCCN1Cc1ccc(cc1F)OC
• InChI: InChI=1S/C24H32FN3O3/c1-4-9-24(10-5-2)11-6-13-28(24)22(29)16-21-23(30)26-12-14-27(21)17-18-7-8-19(31-3)15-20(18)25/h4-5,7-8,15,21H,1-2,6,9-14,16-17H2,3H3,(H,26,30)
• InChIKey: OXKCMLUBFZNAEC-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-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 3-{2-[2,2-bis(prop-2-en-1-yl)pyrrolidin-1-yl]-2-oxoethyl}-4-[(2-fluoro-4-methoxyphenyl)methyl]piperazin-2-one
• 别名: 3-[2-(2,2-diallyl-1-pyrrolidinyl)-2-oxoethyl]-4-(2-fluoro-4-methoxybenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.531262
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4100735
• LogD (pH = 7.4): 2.6160066
• Log P: 2.6193821
• 摩尔折射率: 119.1959 cm^3
• 极化性: 45.816914 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.99
• LOG S: -2.49
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 8