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

• ChemBase编号: 499069
• 分子式: C21H23N3O3S
• 平均质量: 397.49062
• 单一同位素质量: 397.14601261
• SMILES: C(=O)(C1CN(Cc2oc(cc2)CO)CCC1)Nc1ccc(c2ncsc2)cc1
• Canonical SMILES: OCc1ccc(o1)CN1CCCC(C1)C(=O)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C21H23N3O3S/c25-12-19-8-7-18(27-19)11-24-9-1-2-16(10-24)21(26)23-17-5-3-15(4-6-17)20-13-28-14-22-20/h3-8,13-14,16,25H,1-2,9-12H2,(H,23,26)
• InChIKey: KWEVFVDUDSCOMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.383851
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.22270826
• LogD (pH = 7.4): 1.5497997
• Log P: 2.482729
• 摩尔折射率: 110.1628 cm^3
• 极化性: 42.843666 Å^3
• 极化表面积: 78.6 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: 2
• Log P: 2.57
• LOG S: -4.39
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6