1-{[5-(hydroxymethyl)furan-2-yl]methyl}-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 644979
• 分子式: C21H24N4O3S
• 平均质量: 412.50526
• 单一同位素质量: 412.15691165
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)C2CCN(Cc3oc(cc3)CO)CC2)ccc1
• Canonical SMILES: OCc1ccc(o1)CN1CCC(CC1)C(=O)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C21H24N4O3S/c1-14-23-24-21(29-14)16-3-2-4-17(11-16)22-20(27)15-7-9-25(10-8-15)12-18-5-6-19(13-26)28-18/h2-6,11,15,26H,7-10,12-13H2,1H3,(H,22,27)
• InChIKey: QWLYHYMLWUHEJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(hydroxymethyl)furan-2-yl]methyl}-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-{[5-(hydroxymethyl)furan-2-yl]methyl}-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-{[5-(hydroxymethyl)-2-furyl]methyl}-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.428386
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9795579
• LogD (pH = 7.4): 0.7910689
• Log P: 1.5578341
• 摩尔折射率: 125.2177 cm^3
• 极化性: 43.09452 Å^3
• 极化表面积: 91.49 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: 6
• 质子供体: 2
• Log P: 1.1
• LOG S: -4.74
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 6