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

• ChemBase编号: 566171
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2sc(cc2)C)CC1)CC1CCC1
• Canonical SMILES: Cc1ccc(s1)C(=O)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C19H25N3OS/c1-14-5-6-17(24-14)19(23)21-10-7-16(8-11-21)18-20-9-12-22(18)13-15-3-2-4-15/h5-6,9,12,15-16H,2-4,7-8,10-11,13H2,1H3
• InChIKey: JOVPZXZKUWASLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8727472
• LogD (pH = 7.4): 3.5225818
• Log P: 3.5530994
• 摩尔折射率: 97.5074 cm^3
• 极化性: 36.880566 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: 2.82
• LOG S: -4.11
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4