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

• ChemBase编号: 729830
• 分子式: C16H22N4O2S
• 平均质量: 334.43648
• 单一同位素质量: 334.14634696
• SMILES: n1nc(sc1CNC(=O)C1CN(Cc2occc2)CCC1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C16H22N4O2S/c1-2-14-18-19-15(23-14)9-17-16(21)12-5-3-7-20(10-12)11-13-6-4-8-22-13/h4,6,8,12H,2-3,5,7,9-11H2,1H3,(H,17,21)
• InChIKey: HFYRXNWCXLQNND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.790051
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8273487
• LogD (pH = 7.4): -0.07016435
• Log P: 1.016927
• 摩尔折射率: 90.2768 cm^3
• 极化性: 34.086433 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: 0.72
• LOG S: -2.25
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6