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

• ChemBase编号: 782380
• 分子式: C25H35N3O2
• 平均质量: 409.5643
• 单一同位素质量: 409.27292738
• SMILES: C(=O)(CC1N(Cc2c(C)cccc2)CCNC1=O)N1C(CC=C)(CC=C)CCCC1
• Canonical SMILES: C=CCC1(CC=C)CCCCN1C(=O)CC1C(=O)NCCN1Cc1ccccc1C
• InChI: InChI=1S/C25H35N3O2/c1-4-12-25(13-5-2)14-8-9-16-28(25)23(29)18-22-24(30)26-15-17-27(22)19-21-11-7-6-10-20(21)3/h4-7,10-11,22H,1-2,8-9,12-19H2,3H3,(H,26,30)
• InChIKey: NHXUWBDYOKPOFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2,2-bis(prop-2-en-1-yl)piperidin-1-yl]-2-oxoethyl}-4-[(2-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 3-{2-[2,2-bis(prop-2-en-1-yl)piperidin-1-yl]-2-oxoethyl}-4-[(2-methylphenyl)methyl]piperazin-2-one
• 别名: 3-[2-(2,2-diallyl-1-piperidinyl)-2-oxoethyl]-4-(2-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.545968
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3961933
• LogD (pH = 7.4): 3.5182426
• Log P: 3.5923417
• 摩尔折射率: 122.1585 cm^3
• 极化性: 47.251324 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.8
• LOG S: -1.91
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8