methyl 4-({3-[(furan-2-ylformamido)methyl]piperidin-1-yl}methyl)benzoate

• ChemBase编号: 411038
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: C(=O)(c1occc1)NCC1CN(Cc2ccc(C(=O)OC)cc2)CCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCCC(C1)CNC(=O)c1ccco1
• InChI: InChI=1S/C20H24N2O4/c1-25-20(24)17-8-6-15(7-9-17)13-22-10-2-4-16(14-22)12-21-19(23)18-5-3-11-26-18/h3,5-9,11,16H,2,4,10,12-14H2,1H3,(H,21,23)
• InChIKey: VUMNKRBBEMFNJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({3-[(furan-2-ylformamido)methyl]piperidin-1-yl}methyl)benzoate
• IUPAC传统名: methyl 4-({3-[(furan-2-ylformamido)methyl]piperidin-1-yl}methyl)benzoate
• 别名: methyl 4-({3-[(2-furoylamino)methyl]-1-piperidinyl}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 14.025768
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.426782
• LogD (pH = 7.4): 1.3382427
• Log P: 2.3647225
• 摩尔折射率: 99.2322 cm^3
• 极化性: 37.743877 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.9
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 6