1-[(4-methoxyphenyl)methyl]-4-(2-methyloxane-2-carbonyl)piperazin-2-one

• ChemBase编号: 614849
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)C2(OCCCC2)C)CC(=O)N(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CN1CCN(CC1=O)C(=O)C1(C)CCCCO1
• InChI: InChI=1S/C19H26N2O4/c1-19(9-3-4-12-25-19)18(23)21-11-10-20(17(22)14-21)13-15-5-7-16(24-2)8-6-15/h5-8H,3-4,9-14H2,1-2H3
• InChIKey: HDNWTRKUSLHYDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.412931
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2517003
• LogD (pH = 7.4): 1.2517003
• Log P: 1.2517003
• 摩尔折射率: 94.1203 cm^3
• 极化性: 36.613827 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.83
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 4