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

• ChemBase编号: 548647
• 分子式: C15H22N4O2S
• 平均质量: 322.42578
• 单一同位素质量: 322.14634696
• SMILES: n1nc(sc1CNC(=O)C1CCN(C(=O)C2CC2)CC1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C15H22N4O2S/c1-2-12-17-18-13(22-12)9-16-14(20)10-5-7-19(8-6-10)15(21)11-3-4-11/h10-11H,2-9H2,1H3,(H,16,20)
• InChIKey: ALSDJMBZBQTESU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.114496
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.0829882
• LogD (pH = 7.4): 0.08298958
• Log P: 0.082990356
• 摩尔折射率: 85.0977 cm^3
• 极化性: 32.14272 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.2
• LOG S: -2.69
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5