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

• ChemBase编号: 368831
• 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)COCC2OCCC2)CC1)Cc1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(cc(c1)C)CN1CCN(CC1=O)C(=O)COCC1CCCO1
• InChI: InChI=1S/C20H28N2O4/c1-15-8-16(2)10-17(9-15)11-21-5-6-22(12-19(21)23)20(24)14-25-13-18-4-3-7-26-18/h8-10,18H,3-7,11-14H2,1-2H3
• InChIKey: MBWXJLZRDDYIJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethylphenyl)methyl]-4-[2-(oxolan-2-ylmethoxy)acetyl]piperazin-2-one
• IUPAC传统名: 1-[(3,5-dimethylphenyl)methyl]-4-[2-(oxolan-2-ylmethoxy)acetyl]piperazin-2-one
• 别名: 1-(3,5-dimethylbenzyl)-4-[(tetrahydro-2-furanylmethoxy)acetyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.239996
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3597151
• LogD (pH = 7.4): 1.3597151
• Log P: 1.3597151
• 摩尔折射率: 99.3936 cm^3
• 极化性: 38.315685 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.53
• LOG S: -3.13
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6