1-{2-[(5-methyl-2-phenylfuran-3-yl)formamido]ethyl}piperidine-3-carboxamide

• ChemBase编号: 445847
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(c(oc(c1)C)c1ccccc1)C(=O)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNC(=O)c1cc(oc1c1ccccc1)C
• InChI: InChI=1S/C20H25N3O3/c1-14-12-17(18(26-14)15-6-3-2-4-7-15)20(25)22-9-11-23-10-5-8-16(13-23)19(21)24/h2-4,6-7,12,16H,5,8-11,13H2,1H3,(H2,21,24)(H,22,25)
• InChIKey: SKCCUMSRLCAGGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(5-methyl-2-phenylfuran-3-yl)formamido]ethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{2-[(5-methyl-2-phenylfuran-3-yl)formamido]ethyl}piperidine-3-carboxamide
• 别名: 1-{2-[(5-methyl-2-phenyl-3-furoyl)amino]ethyl}piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.004025
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3026738
• LogD (pH = 7.4): 0.47012472
• Log P: 1.3953155
• 摩尔折射率: 100.7791 cm^3
• 极化性: 39.48535 Å^3
• 极化表面积: 88.57 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: 2
• Log P: 1.25
• LOG S: -2.86
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 6