N-methyl-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]-N-(oxan-4-ylmethyl)acetamide

• ChemBase编号: 400818
• 分子式: C18H31N3O3
• 平均质量: 337.45704
• 单一同位素质量: 337.23654187
• SMILES: C(C1C(=O)NCCN1CC=C(C)C)C(=O)N(CC1CCOCC1)C
• Canonical SMILES: CC(=CCN1CCNC(=O)C1CC(=O)N(CC1CCOCC1)C)C
• InChI: InChI=1S/C18H31N3O3/c1-14(2)4-8-21-9-7-19-18(23)16(21)12-17(22)20(3)13-15-5-10-24-11-6-15/h4,15-16H,5-13H2,1-3H3,(H,19,23)
• InChIKey: WICSUJPOAQFRRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]-N-(oxan-4-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]-N-(oxan-4-ylmethyl)acetamide
• 别名: N-methyl-2-[1-(3-methyl-2-buten-1-yl)-3-oxo-2-piperazinyl]-N-(tetrahydro-2H-pyran-4-ylmethyl)acetamide

理论计算性质

Provided by Chembridge

• Log P: 1.51
• LOG S: -1.01
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 95.3792 cm^3
• 极化性: 36.82746 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.450343
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8259393
• LogD (pH = 7.4): 0.20582493
• Log P: 0.26375607