1-(furan-2-ylmethyl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 742310
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: c1(c(snn1)CNC(=O)C1CN(Cc2occc2)CCC1)C(C)C
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1snnc1C(C)C
• InChI: InChI=1S/C17H24N4O2S/c1-12(2)16-15(24-20-19-16)9-18-17(22)13-5-3-7-21(10-13)11-14-6-4-8-23-14/h4,6,8,12-13H,3,5,7,9-11H2,1-2H3,(H,18,22)
• InChIKey: LSAWPICOVXGXPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.569773
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4137749
• LogD (pH = 7.4): 1.3414873
• Log P: 2.4411833
• 摩尔折射率: 94.426 cm^3
• 极化性: 35.93015 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: 2.0
• LOG S: -3.45
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6