1-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 572081
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: c1(C2CN(C(=O)Cc3nc(sc3)C)CCC2)n(ccn1)CCCC
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C18H26N4OS/c1-3-4-8-21-10-7-19-18(21)15-6-5-9-22(12-15)17(23)11-16-13-24-14(2)20-16/h7,10,13,15H,3-6,8-9,11-12H2,1-2H3
• InChIKey: KAVJNTDDQKBTPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[3-(1-butylimidazol-2-yl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: 3-(1-butyl-1H-imidazol-2-yl)-1-[(2-methyl-1,3-thiazol-4-yl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7277997
• LogD (pH = 7.4): 2.367956
• Log P: 2.3968909
• 摩尔折射率: 96.0663 cm^3
• 极化性: 36.936043 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: 2.11
• LOG S: -3.53
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6