1-(3,5-dimethylphenyl)-4-[2-(oxan-2-ylmethoxy)acetyl]piperazin-2-one

• ChemBase编号: 460813
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: N1(C(=O)CN(C(=O)COCC2OCCCC2)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)C(=O)COCC1CCCCO1
• InChI: InChI=1S/C20H28N2O4/c1-15-9-16(2)11-17(10-15)22-7-6-21(12-19(22)23)20(24)14-25-13-18-5-3-4-8-26-18/h9-11,18H,3-8,12-14H2,1-2H3
• InChIKey: IWGZWLKGTYVYPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4-[2-(oxan-2-ylmethoxy)acetyl]piperazin-2-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4-[2-(oxan-2-ylmethoxy)acetyl]piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-4-[(tetrahydro-2H-pyran-2-ylmethoxy)acetyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.299539
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.737769
• LogD (pH = 7.4): 1.737769
• Log P: 1.737769
• 摩尔折射率: 99.1596 cm^3
• 极化性: 38.306293 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.12
• LOG S: -3.64
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5