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

• ChemBase编号: 319823
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(oc(cc1)C)c1cc(C(=O)NCCN2CC(C(=O)N)CCC2)ccc1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNC(=O)c1cccc(c1)c1ccc(o1)C
• InChI: InChI=1S/C20H25N3O3/c1-14-7-8-18(26-14)15-4-2-5-16(12-15)20(25)22-9-11-23-10-3-6-17(13-23)19(21)24/h2,4-5,7-8,12,17H,3,6,9-11,13H2,1H3,(H2,21,24)(H,22,25)
• InChIKey: YEJYETFPNWMELV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.840427
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2384822
• LogD (pH = 7.4): 0.53564715
• Log P: 1.3953155
• 摩尔折射率: 100.7791 cm^3
• 极化性: 39.47623 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: 1.35
• LOG S: -2.94
• 极化表面积: 88.57 Å^2
• 可自由旋转的化学键: 6