4-[1-(methoxymethyl)cyclobutanecarbonyl]-1-[(4-methoxyphenyl)methyl]piperazin-2-one

• ChemBase编号: 781800
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)C2(COC)CCC2)CC(=O)N(Cc2ccc(cc2)OC)CC1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCN(C(=O)C1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C19H26N2O4/c1-24-14-19(8-3-9-19)18(23)21-11-10-20(17(22)13-21)12-15-4-6-16(25-2)7-5-15/h4-7H,3,8-14H2,1-2H3
• InChIKey: IIDBUSQSTLVUNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(methoxymethyl)cyclobutanecarbonyl]-1-[(4-methoxyphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[1-(methoxymethyl)cyclobutanecarbonyl]-1-[(4-methoxyphenyl)methyl]piperazin-2-one
• 别名: 1-(4-methoxybenzyl)-4-{[1-(methoxymethyl)cyclobutyl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.416134
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.073468
• LogD (pH = 7.4): 1.0734681
• Log P: 1.0734681
• 摩尔折射率: 94.0934 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.5
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6