1-(3-methoxyphenyl)-6-methyl-4-(oxolane-3-carbonyl)piperazin-2-one

• ChemBase编号: 668280
• 分子式: C17H22N2O4
• 平均质量: 318.36758
• 单一同位素质量: 318.15795719
• SMILES: N1(C(=O)C2COCC2)CC(=O)N(c2cc(OC)ccc2)C(C1)C
• Canonical SMILES: COc1cccc(c1)N1C(C)CN(CC1=O)C(=O)C1COCC1
• InChI: InChI=1S/C17H22N2O4/c1-12-9-18(17(21)13-6-7-23-11-13)10-16(20)19(12)14-4-3-5-15(8-14)22-2/h3-5,8,12-13H,6-7,9-11H2,1-2H3
• InChIKey: QQKMTMCEWMQNEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-6-methyl-4-(oxolane-3-carbonyl)piperazin-2-one
• IUPAC传统名: 1-(3-methoxyphenyl)-6-methyl-4-(oxolane-3-carbonyl)piperazin-2-one
• 别名: 1-(3-methoxyphenyl)-6-methyl-4-(tetrahydro-3-furanylcarbonyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.275022
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.41313845
• LogD (pH = 7.4): 0.41313848
• Log P: 0.41313848
• 摩尔折射率: 84.6458 cm^3
• 极化性: 32.9342 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.59
• LOG S: -0.57
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 2