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

• ChemBase编号: 860222
• 分子式: C14H24N4OS
• 平均质量: 296.43156
• 单一同位素质量: 296.16708241
• SMILES: n1nc(sc1CNC(=O)C1CCN(CC1)C(C)C)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C14H24N4OS/c1-4-12-16-17-13(20-12)9-15-14(19)11-5-7-18(8-6-11)10(2)3/h10-11H,4-9H2,1-3H3,(H,15,19)
• InChIKey: ZRRJDYQWOWWOLE-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-(propan-2-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1-isopropylpiperidine-4-carboxamide
• 别名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1-isopropyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.31989
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5246809
• LogD (pH = 7.4): -1.2082244
• Log P: 0.84968275
• 摩尔折射率: 82.5947 cm^3
• 极化性: 31.286715 Å^3
• 极化表面积: 58.12 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: 0.91
• LOG S: -2.14
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5