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

• ChemBase编号: 782720
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: N1(C(=O)c2nsnc2)CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)C(=O)c1nsnc1
• InChI: InChI=1S/C17H22N4O3S/c1-12-4-6-14(24-12)9-18-16(22)7-5-13-3-2-8-21(11-13)17(23)15-10-19-25-20-15/h4,6,10,13H,2-3,5,7-9,11H2,1H3,(H,18,22)
• InChIKey: JKYOQCOBGMZIJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.047133
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2247891
• LogD (pH = 7.4): 1.2247884
• Log P: 1.2247893
• 摩尔折射率: 95.6871 cm^3
• 极化性: 35.504944 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.93
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6