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

• ChemBase编号: 632890
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: C(=O)(C1CN(Cc2sc(nc2)C)CCC1)Nc1ccc(c2occc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cnc(s1)C)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C21H23N3O2S/c1-15-22-12-19(27-15)14-24-10-2-4-17(13-24)21(25)23-18-8-6-16(7-9-18)20-5-3-11-26-20/h3,5-9,11-12,17H,2,4,10,13-14H2,1H3,(H,23,25)
• InChIKey: HOOLQTPUDOSOMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.626711
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.45768756
• LogD (pH = 7.4): 2.227691
• Log P: 3.1997316
• 摩尔折射率: 108.0662 cm^3
• 极化性: 42.15314 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.93
• LOG S: -4.89
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5