3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(1,3-thiazol-4-ylmethyl)piperidine

• ChemBase编号: 395431
• 分子式: C17H24N4S
• 平均质量: 316.46426
• 单一同位素质量: 316.17216779
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(Cc2ncsc2)CCC1
• Canonical SMILES: C1CC(C1)Cn1ccnc1C1CCCN(C1)Cc1cscn1
• InChI: InChI=1S/C17H24N4S/c1-3-14(4-1)9-21-8-6-18-17(21)15-5-2-7-20(10-15)11-16-12-22-13-19-16/h6,8,12-15H,1-5,7,9-11H2
• InChIKey: NIHOVAFASPBARA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(1,3-thiazol-4-ylmethyl)piperidine
• IUPAC传统名: 3-[1-(cyclobutylmethyl)imidazol-2-yl]-1-(1,3-thiazol-4-ylmethyl)piperidine
• 别名: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(1,3-thiazol-4-ylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.30869666
• LogD (pH = 7.4): 2.158011
• Log P: 2.5339336
• 摩尔折射率: 89.7643 cm^3
• 极化性: 34.674355 Å^3
• 极化表面积: 33.95 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: 1.68
• LOG S: -1.94
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5