1-(3-methoxybenzoyl)-4-[1-(methoxymethyl)cyclobutanecarbonyl]piperazine

• ChemBase编号: 649596
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: C(=O)(N1CCN(C(=O)c2cc(OC)ccc2)CC1)C1(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCN(CC1)C(=O)c1cccc(c1)OC
• InChI: InChI=1S/C19H26N2O4/c1-24-14-19(7-4-8-19)18(23)21-11-9-20(10-12-21)17(22)15-5-3-6-16(13-15)25-2/h3,5-6,13H,4,7-12,14H2,1-2H3
• InChIKey: CZPGUUHHYAAUSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxybenzoyl)-4-[1-(methoxymethyl)cyclobutanecarbonyl]piperazine
• IUPAC传统名: 1-(3-methoxybenzoyl)-4-[1-(methoxymethyl)cyclobutanecarbonyl]piperazine
• 别名: 1-(3-methoxybenzoyl)-4-{[1-(methoxymethyl)cyclobutyl]carbonyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3303151
• LogD (pH = 7.4): 1.3303155
• Log P: 1.3303155
• 摩尔折射率: 94.7414 cm^3
• 极化性: 36.40399 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: 0.87
• LOG S: -2.47
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 5