1-(4-methoxyphenyl)-4-(2-methyloxane-2-carbonyl)piperazin-2-one

• ChemBase编号: 655899
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: N1(C(=O)C2(OCCCC2)C)CC(=O)N(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1=O)C(=O)C1(C)CCCCO1
• InChI: InChI=1S/C18H24N2O4/c1-18(9-3-4-12-24-18)17(22)19-10-11-20(16(21)13-19)14-5-7-15(23-2)8-6-14/h5-8H,3-4,9-13H2,1-2H3
• InChIKey: VDQXCTQTOSNQFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-4-(2-methyloxane-2-carbonyl)piperazin-2-one
• IUPAC传统名: 1-(4-methoxyphenyl)-4-(2-methyloxane-2-carbonyl)piperazin-2-one
• 别名: 1-(4-methoxyphenyl)-4-[(2-methyltetrahydro-2H-pyran-2-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.304997
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1851857
• LogD (pH = 7.4): 1.1851857
• Log P: 1.1851857
• 摩尔折射率: 89.2853 cm^3
• 极化性: 34.768135 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: 1.22
• LOG S: -2.67
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 3