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

• ChemBase编号: 624068
• 分子式: C14H24N4OS
• 平均质量: 296.43156
• 单一同位素质量: 296.16708241
• SMILES: n1nc(sc1CCNC(=O)C1CN(C(C)C)CCC1)C
• Canonical SMILES: O=C(C1CCCN(C1)C(C)C)NCCc1nnc(s1)C
• InChI: InChI=1S/C14H24N4OS/c1-10(2)18-8-4-5-12(9-18)14(19)15-7-6-13-17-16-11(3)20-13/h10,12H,4-9H2,1-3H3,(H,15,19)
• InChIKey: AIORRVFFKJMOBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.248008
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8858001
• LogD (pH = 7.4): -1.7665495
• Log P: 0.5420671
• 摩尔折射率: 82.5132 cm^3
• 极化性: 31.286201 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: 0.59
• LOG S: -1.87
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5