3-(1-methyl-1H-imidazole-2-carbonyl)-1-[(5-methylfuran-2-yl)methyl]piperidine

• ChemBase编号: 851384
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: c1(C(=O)C2CN(Cc3oc(cc3)C)CCC2)n(ccn1)C
• Canonical SMILES: Cc1ccc(o1)CN1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C16H21N3O2/c1-12-5-6-14(21-12)11-19-8-3-4-13(10-19)15(20)16-17-7-9-18(16)2/h5-7,9,13H,3-4,8,10-11H2,1-2H3
• InChIKey: HNASPJAQYKVAHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-imidazole-2-carbonyl)-1-[(5-methylfuran-2-yl)methyl]piperidine
• IUPAC传统名: 1-[(5-methylfuran-2-yl)methyl]-3-(1-methylimidazole-2-carbonyl)piperidine
• 别名: {1-[(5-methyl-2-furyl)methyl]-3-piperidinyl}(1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.793302
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5742639
• LogD (pH = 7.4): 1.1445787
• Log P: 1.6404586
• 摩尔折射率: 81.515 cm^3
• 极化性: 30.881819 Å^3
• 极化表面积: 51.27 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: 4
• 质子供体: 0
• Log P: 1.41
• LOG S: -1.49
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 4