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

• ChemBase编号: 730851
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: C(=O)(C1CN(Cc2cocc2)CCC1)Nc1ccc(c2ncsc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cocc1)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C20H21N3O2S/c24-20(17-2-1-8-23(11-17)10-15-7-9-25-12-15)22-18-5-3-16(4-6-18)19-13-26-14-21-19/h3-7,9,12-14,17H,1-2,8,10-11H2,(H,22,24)
• InChIKey: WZYULIGUMLPUMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.64731
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5886709
• LogD (pH = 7.4): 2.3496587
• Log P: 3.4100766
• 摩尔折射率: 103.5919 cm^3
• 极化性: 40.38535 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: 3.61
• LOG S: -3.94
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5