1-(2-methylphenyl)-4-[6-oxo-1-(prop-2-en-1-yl)piperidine-3-carbonyl]piperazin-2-one

• ChemBase编号: 747509
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: N1(C(=O)CN(C(=O)C2CN(C(=O)CC2)CC=C)CC1)c1c(C)cccc1
• Canonical SMILES: C=CCN1CC(CCC1=O)C(=O)N1CCN(C(=O)C1)c1ccccc1C
• InChI: InChI=1S/C20H25N3O3/c1-3-10-21-13-16(8-9-18(21)24)20(26)22-11-12-23(19(25)14-22)17-7-5-4-6-15(17)2/h3-7,16H,1,8-14H2,2H3
• InChIKey: SXAVLDSATHJUBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylphenyl)-4-[6-oxo-1-(prop-2-en-1-yl)piperidine-3-carbonyl]piperazin-2-one
• IUPAC传统名: 1-(2-methylphenyl)-4-[6-oxo-1-(prop-2-en-1-yl)piperidine-3-carbonyl]piperazin-2-one
• 别名: 4-[(1-allyl-6-oxo-3-piperidinyl)carbonyl]-1-(2-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.300925
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.95719427
• LogD (pH = 7.4): 0.95719445
• Log P: 0.95719445
• 摩尔折射率: 99.1698 cm^3
• 极化性: 37.957726 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.39
• LOG S: -2.98
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 4