1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-2-(1,3-thiazol-2-yl)piperidine

• ChemBase编号: 588575
• 分子式: C18H26N4S
• 平均质量: 330.49084
• 单一同位素质量: 330.18781785
• SMILES: N1(C(c2nccs2)CCCC1)Cc1nc([nH]c1)CC1CCCC1
• Canonical SMILES: C1CCN(C(C1)c1nccs1)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C18H26N4S/c1-2-6-14(5-1)11-17-20-12-15(21-17)13-22-9-4-3-7-16(22)18-19-8-10-23-18/h8,10,12,14,16H,1-7,9,11,13H2,(H,20,21)
• InChIKey: ZWHGOJNUSKXGDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-2-(1,3-thiazol-2-yl)piperidine
• IUPAC传统名: 1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-2-(1,3-thiazol-2-yl)piperidine
• 别名: 1-{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}-2-(1,3-thiazol-2-yl)piperidine

理论计算性质

JChem

• Acid pKa: 13.258966
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1213377
• LogD (pH = 7.4): 3.2910762
• Log P: 3.376999
• 摩尔折射率: 93.6856 cm^3
• 极化性: 36.5963 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 2.74
• LOG S: -2.94
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5