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

• ChemBase编号: 365109
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: C(=O)(C1CN(Cc2nccs2)CCC1)Nc1ccc(c2occc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1nccs1)Nc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C20H21N3O2S/c24-20(16-3-1-10-23(13-16)14-19-21-9-12-26-19)22-17-7-5-15(6-8-17)18-4-2-11-25-18/h2,4-9,11-12,16H,1,3,10,13-14H2,(H,22,24)
• InChIKey: HPHMYPSFBUTYFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.626707
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1738368
• LogD (pH = 7.4): 2.742196
• Log P: 3.0173938
• 摩尔折射率: 103.1684 cm^3
• 极化性: 40.393696 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: 3.43
• LOG S: -4.31
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5