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

• ChemBase编号: 352530
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: c1(n(ccn1)C(C)C)C1CCN(C(=O)c2sc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(s1)C(=O)N1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C17H23N3OS/c1-12(2)20-11-8-18-16(20)14-6-9-19(10-7-14)17(21)15-5-4-13(3)22-15/h4-5,8,11-12,14H,6-7,9-10H2,1-3H3
• InChIKey: SVJVXXCHKMSPSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methylthiophene-2-carbonyl)-4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidine
• IUPAC传统名: 4-(1-isopropylimidazol-2-yl)-1-(5-methylthiophene-2-carbonyl)piperidine
• 别名: 4-(1-isopropyl-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): 2.4324045
• LogD (pH = 7.4): 3.072271
• Log P: 3.1013362
• 摩尔折射率: 90.1318 cm^3
• 极化性: 33.92742 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.43
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3