1-(1-methyl-1H-imidazole-2-carbonyl)-4-{[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidine

• ChemBase编号: 673021
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: c1(C(=O)N2CCC(Cn3nnc(c3)c3cscc3)CC2)n(ccn1)C
• Canonical SMILES: Cn1ccnc1C(=O)N1CCC(CC1)Cn1nnc(c1)c1cscc1
• InChI: InChI=1S/C17H20N6OS/c1-21-8-5-18-16(21)17(24)22-6-2-13(3-7-22)10-23-11-15(19-20-23)14-4-9-25-12-14/h4-5,8-9,11-13H,2-3,6-7,10H2,1H3
• InChIKey: WATHBALYTPLMHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-1H-imidazole-2-carbonyl)-4-{[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidine
• IUPAC传统名: 1-(1-methylimidazole-2-carbonyl)-4-{[4-(thiophen-3-yl)-1,2,3-triazol-1-yl]methyl}piperidine
• 别名: 1-[(1-methyl-1H-imidazol-2-yl)carbonyl]-4-{[4-(3-thienyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8833278
• LogD (pH = 7.4): 1.8849535
• Log P: 1.8849742
• 摩尔折射率: 107.7279 cm^3
• 极化性: 37.146614 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.56
• LOG S: -2.27
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4