4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(dimethyl-1,3-thiazole-5-carbonyl)piperidine

• ChemBase编号: 695127
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c1(C(=O)N2CCC(c3n(CC4CC4)ccn3)CC2)c(nc(s1)C)C
• Canonical SMILES: Cc1nc(c(s1)C(=O)N1CCC(CC1)c1nccn1CC1CC1)C
• InChI: InChI=1S/C18H24N4OS/c1-12-16(24-13(2)20-12)18(23)21-8-5-15(6-9-21)17-19-7-10-22(17)11-14-3-4-14/h7,10,14-15H,3-6,8-9,11H2,1-2H3
• InChIKey: OHOMJXGDBZAWGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-(dimethyl-1,3-thiazole-5-carbonyl)piperidine
• IUPAC传统名: 4-[1-(cyclopropylmethyl)imidazol-2-yl]-1-(dimethyl-1,3-thiazole-5-carbonyl)piperidine
• 别名: 4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.9150139
• LogD (pH = 7.4): 1.564937
• Log P: 1.5954555
• 摩尔折射率: 94.9849 cm^3
• 极化性: 35.941242 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: 0.82
• LOG S: -2.41
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4