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

• ChemBase编号: 436171
• 分子式: C21H23N3O3S
• 平均质量: 397.49062
• 单一同位素质量: 397.14601261
• SMILES: C(=O)(Nc1cc(c2ncsc2)ccc1)C1CCN(Cc2oc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(o1)CN1CCC(CC1)C(=O)Nc1cccc(c1)c1cscn1
• InChI: InChI=1S/C21H23N3O3S/c25-12-19-5-4-18(27-19)11-24-8-6-15(7-9-24)21(26)23-17-3-1-2-16(10-17)20-13-28-14-22-20/h1-5,10,13-15,25H,6-9,11-12H2,(H,23,26)
• InChIKey: UFMBOLJUDGMWIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.456228
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.21345074
• LogD (pH = 7.4): 1.5574273
• Log P: 2.3268216
• 摩尔折射率: 110.3168 cm^3
• 极化性: 42.845234 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: 1.76
• LOG S: -4.44
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6