3-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide

• ChemBase编号: 416131
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3oc(cc3)C)CCC2)c(nns1)C
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)C(=O)c1snnc1C
• InChI: InChI=1S/C18H24N4O3S/c1-12-5-7-15(25-12)10-19-16(23)8-6-14-4-3-9-22(11-14)18(24)17-13(2)20-21-26-17/h5,7,14H,3-4,6,8-11H2,1-2H3,(H,19,23)
• InChIKey: IEVVWUQKADAQLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
• IUPAC传统名: 3-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
• 别名: N-[(5-methyl-2-furyl)methyl]-3-{1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.129432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3090342
• LogD (pH = 7.4): 1.3090338
• Log P: 1.3090345
• 摩尔折射率: 99.9565 cm^3
• 极化性: 37.245113 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: 0.7
• LOG S: -4.03
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6