1-[(5-ethylfuran-2-yl)methyl]-3-(3-methylthiophene-2-carbonyl)piperidine

• ChemBase编号: 486848
• 分子式: C18H23NO2S
• 平均质量: 317.44572
• 单一同位素质量: 317.14494998
• SMILES: c1(C(=O)C2CN(Cc3oc(cc3)CC)CCC2)c(ccs1)C
• Canonical SMILES: CCc1ccc(o1)CN1CCCC(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C18H23NO2S/c1-3-15-6-7-16(21-15)12-19-9-4-5-14(11-19)17(20)18-13(2)8-10-22-18/h6-8,10,14H,3-5,9,11-12H2,1-2H3
• InChIKey: YWVYTEFXPUIBGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-ethylfuran-2-yl)methyl]-3-(3-methylthiophene-2-carbonyl)piperidine
• IUPAC传统名: 1-[(5-ethylfuran-2-yl)methyl]-3-(3-methylthiophene-2-carbonyl)piperidine
• 别名: {1-[(5-ethyl-2-furyl)methyl]-3-piperidinyl}(3-methyl-2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 15.577435
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.057182
• LogD (pH = 7.4): 3.7177405
• Log P: 4.106533
• 摩尔折射率: 90.6414 cm^3
• 极化性: 34.555717 Å^3
• 极化表面积: 33.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.61
• LOG S: -3.72
• 极化表面积: 33.45 Å^2
• 可自由旋转的化学键: 4