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

• ChemBase编号: 702171
• 分子式: C16H21N3OS
• 平均质量: 303.42244
• 单一同位素质量: 303.14053331
• SMILES: c1(C(=O)C2CN(Cc3nc([nH]c3)C)CCC2)c(ccs1)C
• Canonical SMILES: Cc1[nH]cc(n1)CN1CCCC(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C16H21N3OS/c1-11-5-7-21-16(11)15(20)13-4-3-6-19(9-13)10-14-8-17-12(2)18-14/h5,7-8,13H,3-4,6,9-10H2,1-2H3,(H,17,18)
• InChIKey: RINOHPOULGMWAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.439438
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0114036
• LogD (pH = 7.4): 2.2488477
• Log P: 2.410269
• 摩尔折射率: 85.4501 cm^3
• 极化性: 32.66668 Å^3
• 极化表面积: 48.99 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: 1
• Log P: 2.74
• LOG S: -3.12
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4