N-{2-[1-(furan-2-ylmethyl)piperidin-3-yl]ethyl}-4-methyl-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 832004
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: c1(c(nns1)C)C(=O)NCCC1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(c1snnc1C)NCCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C16H22N4O2S/c1-12-15(23-19-18-12)16(21)17-7-6-13-4-2-8-20(10-13)11-14-5-3-9-22-14/h3,5,9,13H,2,4,6-8,10-11H2,1H3,(H,17,21)
• InChIKey: FJYGAROSNUDTPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-(furan-2-ylmethyl)piperidin-3-yl]ethyl}-4-methyl-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: N-{2-[1-(furan-2-ylmethyl)piperidin-3-yl]ethyl}-4-methyl-1,2,3-thiadiazole-5-carboxamide
• 别名: N-{2-[1-(2-furylmethyl)piperidin-3-yl]ethyl}-4-methyl-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.522172
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4354453
• LogD (pH = 7.4): 0.25758576
• Log P: 1.4928193
• 摩尔折射率: 90.5803 cm^3
• 极化性: 33.908123 Å^3
• 极化表面积: 71.26 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: 1.71
• LOG S: -3.1
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6