3-phenyl-1-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 720005
• 分子式: C21H24N4OS
• 平均质量: 380.50646
• 单一同位素质量: 380.16708241
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1cscn1)CCc1ccccc1
• InChI: InChI=1S/C21H24N4OS/c26-20(9-8-17-5-2-1-3-6-17)24-11-4-7-18(13-24)21-22-10-12-25(21)14-19-15-27-16-23-19/h1-3,5-6,10,12,15-16,18H,4,7-9,11,13-14H2
• InChIKey: CUODIQUVSBTUNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-1-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-phenyl-1-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• 别名: 1-(3-phenylpropanoyl)-3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1735332
• LogD (pH = 7.4): 2.7887604
• Log P: 2.8145905
• 摩尔折射率: 106.8154 cm^3
• 极化性: 41.071346 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.8
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6