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

• ChemBase编号: 586218
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2ncsc2)CC1)CC1CC1
• Canonical SMILES: O=C(c1cscn1)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C16H20N4OS/c21-16(14-10-22-11-18-14)19-6-3-13(4-7-19)15-17-5-8-20(15)9-12-1-2-12/h5,8,10-13H,1-4,6-7,9H2
• InChIKey: GESOOWOULHRKCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(1,3-thiazole-4-carbonyl)piperidine
• IUPAC传统名: 4-[1-(cyclopropylmethyl)imidazol-2-yl]-1-(1,3-thiazole-4-carbonyl)piperidine
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(1,3-thiazol-4-ylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.91407907
• LogD (pH = 7.4): 1.5639141
• Log P: 1.5944315
• 摩尔折射率: 85.7966 cm^3
• 极化性: 32.428867 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 0.64
• LOG S: -2.05
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4