4-{2-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]-2-oxoethyl}piperazin-2-one

• ChemBase编号: 657479
• 分子式: C17H29N3O3
• 平均质量: 323.43046
• 单一同位素质量: 323.2208918
• SMILES: N1(C(=O)CN2CC(=O)NCC2)CC(CC=C(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CN1CCNC(=O)C1)CC=C(C)C
• InChI: InChI=1S/C17H29N3O3/c1-14(2)4-6-17(13-21)5-3-8-20(12-17)16(23)11-19-9-7-18-15(22)10-19/h4,21H,3,5-13H2,1-2H3,(H,18,22)
• InChIKey: LJMYOTCUOBBHBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]-2-oxoethyl}piperazin-2-one
• IUPAC传统名: 4-{2-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]-2-oxoethyl}piperazin-2-one
• 别名: 4-{2-[3-(hydroxymethyl)-3-(3-methyl-2-buten-1-yl)-1-piperidinyl]-2-oxoethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.139952
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.53133917
• LogD (pH = 7.4): -0.44180164
• Log P: -0.44053164
• 摩尔折射率: 90.5108 cm^3
• 极化性: 34.918293 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.41
• LOG S: -1.91
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5