N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-1-(thiophen-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 657642
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: n1(c(ncc1)C)c1ccc(NC(=O)C2CN(Cc3cscc3)CCC2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cscc1)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C21H24N4OS/c1-16-22-9-11-25(16)20-6-4-19(5-7-20)23-21(26)18-3-2-10-24(14-18)13-17-8-12-27-15-17/h4-9,11-12,15,18H,2-3,10,13-14H2,1H3,(H,23,26)
• InChIKey: UZMFMUJVDPIVQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.355863
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7916526
• LogD (pH = 7.4): 1.6981397
• Log P: 3.2446337
• 摩尔折射率: 120.6008 cm^3
• 极化性: 42.302406 Å^3
• 极化表面积: 50.16 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: 3.96
• LOG S: -4.96
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5