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

• ChemBase编号: 562441
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: C(=O)(N1CC(CCC(=O)NCc2oc(cc2)C)CCC1)c1cscc1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)C(=O)c1cscc1
• InChI: InChI=1S/C19H24N2O3S/c1-14-4-6-17(24-14)11-20-18(22)7-5-15-3-2-9-21(12-15)19(23)16-8-10-25-13-16/h4,6,8,10,13,15H,2-3,5,7,9,11-12H2,1H3,(H,20,22)
• InChIKey: GIALASJZGQQUFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.638563
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2369292
• LogD (pH = 7.4): 2.236929
• Log P: 2.2369292
• 摩尔折射率: 98.3887 cm^3
• 极化性: 37.137363 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: 2.03
• LOG S: -4.84
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 6