4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidine

• ChemBase编号: 476982
• 分子式: C18H24N4OS2
• 平均质量: 376.53936
• 单一同位素质量: 376.13915341
• SMILES: c1(nc(sc1)SC)C(=O)N1CCC(c2n(ccn2)CC2CCC2)CC1
• Canonical SMILES: CSc1scc(n1)C(=O)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C18H24N4OS2/c1-24-18-20-15(12-25-18)17(23)21-8-5-14(6-9-21)16-19-7-10-22(16)11-13-3-2-4-13/h7,10,12-14H,2-6,8-9,11H2,1H3
• InChIKey: HKEQWIMILWIPKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidine
• IUPAC传统名: 4-[1-(cyclobutylmethyl)imidazol-2-yl]-1-[2-(methylsulfanyl)-1,3-thiazole-4-carbonyl]piperidine
• 别名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-{[2-(methylthio)-1,3-thiazol-4-yl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6711152
• LogD (pH = 7.4): 3.3209498
• Log P: 3.3514674
• 摩尔折射率: 102.6298 cm^3
• 极化性: 39.177963 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.61
• LOG S: -3.32
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5