methyl 4-{4-[1-(methoxymethyl)cyclobutanecarbonyl]piperazin-1-yl}benzoate

• ChemBase编号: 776749
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: C(=O)(N1CCN(c2ccc(C(=O)OC)cc2)CC1)C1(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)N1CCN(CC1)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C19H26N2O4/c1-24-14-19(8-3-9-19)18(23)21-12-10-20(11-13-21)16-6-4-15(5-7-16)17(22)25-2/h4-7H,3,8-14H2,1-2H3
• InChIKey: NIBBGYQXALWZKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{4-[1-(methoxymethyl)cyclobutanecarbonyl]piperazin-1-yl}benzoate
• IUPAC传统名: methyl 4-{4-[1-(methoxymethyl)cyclobutanecarbonyl]piperazin-1-yl}benzoate
• 别名: methyl 4-(4-{[1-(methoxymethyl)cyclobutyl]carbonyl}-1-piperazinyl)benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3014822
• LogD (pH = 7.4): 2.3015146
• Log P: 2.301515
• 摩尔折射率: 95.8603 cm^3
• 极化性: 36.607452 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: 1.79
• LOG S: -3.25
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6