1-(3,5-dimethylphenyl)-4-(oxolan-3-ylmethyl)piperazin-2-one

• ChemBase编号: 406125
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: N1(C(=O)CN(CC2COCC2)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)CC1CCOC1
• InChI: InChI=1S/C17H24N2O2/c1-13-7-14(2)9-16(8-13)19-5-4-18(11-17(19)20)10-15-3-6-21-12-15/h7-9,15H,3-6,10-12H2,1-2H3
• InChIKey: NVGJHFXHSXOACB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4-(oxolan-3-ylmethyl)piperazin-2-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4-(oxolan-3-ylmethyl)piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-4-(tetrahydrofuran-3-ylmethyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 17.541414
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.443936
• LogD (pH = 7.4): 1.725506
• Log P: 1.8406135
• 摩尔折射率: 84.173 cm^3
• 极化性: 32.38669 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.96
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3