1-(4-methylphenyl)-4-[2-(oxan-2-ylmethoxy)acetyl]piperazin-2-one

• ChemBase编号: 627458
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)CN(C(=O)COCC2OCCCC2)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)COCC1CCCCO1
• InChI: InChI=1S/C19H26N2O4/c1-15-5-7-16(8-6-15)21-10-9-20(12-18(21)22)19(23)14-24-13-17-4-2-3-11-25-17/h5-8,17H,2-4,9-14H2,1H3
• InChIKey: JZHYTAQCYQGUCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.303218
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2243477
• LogD (pH = 7.4): 1.2243477
• Log P: 1.2243477
• 摩尔折射率: 94.1184 cm^3
• 极化性: 36.545044 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: 1.66
• LOG S: -3.14
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5