4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(5-methylthiophene-3-carbonyl)piperidine

• ChemBase编号: 733614
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CC3CCC3)CC2)cc(sc1)C
• Canonical SMILES: Cc1scc(c1)C(=O)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C19H25N3OS/c1-14-11-17(13-24-14)19(23)21-8-5-16(6-9-21)18-20-7-10-22(18)12-15-3-2-4-15/h7,10-11,13,15-16H,2-6,8-9,12H2,1H3
• InChIKey: SJXKODUIGNPOQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(5-methylthiophene-3-carbonyl)piperidine
• IUPAC传统名: 4-[1-(cyclobutylmethyl)imidazol-2-yl]-1-(5-methylthiophene-3-carbonyl)piperidine
• 别名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[(5-methyl-3-thienyl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.7403078
• LogD (pH = 7.4): 3.3901424
• Log P: 3.4206598
• 摩尔折射率: 97.7233 cm^3
• 极化性: 36.875103 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.94
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4