methyl 2-{[1-(furan-2-ylmethyl)piperidin-3-yl]formamido}-2-methylpropanoate

• ChemBase编号: 621373
• 分子式: C16H24N2O4
• 平均质量: 308.37276
• 单一同位素质量: 308.17360726
• SMILES: C(=O)(NC(C(=O)OC)(C)C)C1CN(Cc2occc2)CCC1
• Canonical SMILES: COC(=O)C(NC(=O)C1CCCN(C1)Cc1ccco1)(C)C
• InChI: InChI=1S/C16H24N2O4/c1-16(2,15(20)21-3)17-14(19)12-6-4-8-18(10-12)11-13-7-5-9-22-13/h5,7,9,12H,4,6,8,10-11H2,1-3H3,(H,17,19)
• InChIKey: TVSKUXWCJQEYEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[1-(furan-2-ylmethyl)piperidin-3-yl]formamido}-2-methylpropanoate
• IUPAC传统名: methyl 2-{[1-(furan-2-ylmethyl)piperidin-3-yl]formamido}-2-methylpropanoate
• 别名: methyl 2-({[1-(2-furylmethyl)piperidin-3-yl]carbonyl}amino)-2-methylpropanoate

理论计算性质

JChem

• Acid pKa: 12.0265255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6161528
• LogD (pH = 7.4): 0.13771603
• Log P: 1.2460483
• 摩尔折射率: 81.9993 cm^3
• 极化性: 32.094685 Å^3
• 极化表面积: 71.78 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: 5
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.47
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 6