benzyl 3-({[1-(methoxymethyl)cyclobutyl]formamido}methyl)piperidine-1-carboxylate

• ChemBase编号: 785568
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1(C(=O)OCc2ccccc2)CC(CNC(=O)C2(COC)CCC2)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)NCC1CCCN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C21H30N2O4/c1-26-16-21(10-6-11-21)19(24)22-13-18-9-5-12-23(14-18)20(25)27-15-17-7-3-2-4-8-17/h2-4,7-8,18H,5-6,9-16H2,1H3,(H,22,24)
• InChIKey: HIFZQLGWEAAVIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 3-({[1-(methoxymethyl)cyclobutyl]formamido}methyl)piperidine-1-carboxylate
• IUPAC传统名: benzyl 3-({[1-(methoxymethyl)cyclobutyl]formamido}methyl)piperidine-1-carboxylate
• 别名: benzyl 3-[({[1-(methoxymethyl)cyclobutyl]carbonyl}amino)methyl]piperidine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 15.548334
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.435744
• LogD (pH = 7.4): 2.4357445
• Log P: 2.4357445
• 摩尔折射率: 103.0674 cm^3
• 极化性: 40.302906 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.38
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8