3-(1-methyl-1H-imidazole-2-carbonyl)-1-(thiophen-3-ylmethyl)piperidine

• ChemBase编号: 385484
• 分子式: C15H19N3OS
• 平均质量: 289.39586
• 单一同位素质量: 289.12488324
• SMILES: c1(C(=O)C2CN(Cc3cscc3)CCC2)n(ccn1)C
• Canonical SMILES: O=C(c1nccn1C)C1CCCN(C1)Cc1cscc1
• InChI: InChI=1S/C15H19N3OS/c1-17-7-5-16-15(17)14(19)13-3-2-6-18(10-13)9-12-4-8-20-11-12/h4-5,7-8,11,13H,2-3,6,9-10H2,1H3
• InChIKey: DIEQHCMZDRIAPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-imidazole-2-carbonyl)-1-(thiophen-3-ylmethyl)piperidine
• IUPAC传统名: 3-(1-methylimidazole-2-carbonyl)-1-(thiophen-3-ylmethyl)piperidine
• 别名: (1-methyl-1H-imidazol-2-yl)[1-(3-thienylmethyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 15.794353
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.17425105
• LogD (pH = 7.4): 1.573451
• Log P: 2.1610925
• 摩尔折射率: 81.0802 cm^3
• 极化性: 30.9008 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: 3
• 质子供体: 0
• Log P: 1.46
• LOG S: -1.55
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4