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

• ChemBase编号: 595729
• 分子式: C21H25N5OS
• 平均质量: 395.5211
• 单一同位素质量: 395.17798145
• SMILES: n1(c(ncc1)C)c1ccc(NC(=O)C2CN(Cc3sc(nc3)C)CCC2)cc1
• Canonical SMILES: Cc1ncc(s1)CN1CCCC(C1)C(=O)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C21H25N5OS/c1-15-22-9-11-26(15)19-7-5-18(6-8-19)24-21(27)17-4-3-10-25(13-17)14-20-12-23-16(2)28-20/h5-9,11-12,17H,3-4,10,13-14H2,1-2H3,(H,24,27)
• InChIKey: MUCAQJRJCNPXTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.355863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3601009
• LogD (pH = 7.4): 1.2192804
• Log P: 2.3784888
• 摩尔折射率: 122.9282 cm^3
• 极化性: 43.187332 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 3.16
• LOG S: -4.9
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5