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

• ChemBase编号: 509072
• 分子式: C22H25N3O2S
• 平均质量: 395.5178
• 单一同位素质量: 395.16674806
• SMILES: c1(oc(c(c1)C)C)CN1CC(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1oc(c(c1)C)C)Nc1ccc(cc1)c1ncsc1
• InChI: InChI=1S/C22H25N3O2S/c1-15-10-20(27-16(15)2)12-25-9-3-4-18(11-25)22(26)24-19-7-5-17(6-8-19)21-13-28-14-23-21/h5-8,10,13-14,18H,3-4,9,11-12H2,1-2H3,(H,24,26)
• InChIKey: XTQLQOPVNIZBIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.647313
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0484481
• LogD (pH = 7.4): 2.7660143
• Log P: 4.0430603
• 摩尔折射率: 113.6603 cm^3
• 极化性: 43.91578 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: 4.55
• LOG S: -5.58
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 5