N-[(5-methylfuran-2-yl)methyl]-3-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]propanamide

• ChemBase编号: 629551
• 分子式: C20H26N2O3S
• 平均质量: 374.49704
• 单一同位素质量: 374.1664137
• SMILES: C(=O)(c1c(ccs1)C)N1CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)C(=O)c1sccc1C
• InChI: InChI=1S/C20H26N2O3S/c1-14-9-11-26-19(14)20(24)22-10-3-4-16(13-22)6-8-18(23)21-12-17-7-5-15(2)25-17/h5,7,9,11,16H,3-4,6,8,10,12-13H2,1-2H3,(H,21,23)
• InChIKey: RACMOQIYJMDMHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylfuran-2-yl)methyl]-3-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(5-methylfuran-2-yl)methyl]-3-[1-(3-methylthiophene-2-carbonyl)piperidin-3-yl]propanamide
• 别名: N-[(5-methyl-2-furyl)methyl]-3-{1-[(3-methyl-2-thienyl)carbonyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.597749
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8827899
• LogD (pH = 7.4): 2.8827899
• Log P: 2.88279
• 摩尔折射率: 103.214 cm^3
• 极化性: 38.895393 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -5.01
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 6