N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-(1-propylpiperidin-4-yl)acetamide

• ChemBase编号: 573434
• 分子式: C15H26N4OS
• 平均质量: 310.45814
• 单一同位素质量: 310.18273247
• SMILES: n1nc(sc1CNC(=O)CC1CCN(CC1)CCC)CC
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)NCc1nnc(s1)CC
• InChI: InChI=1S/C15H26N4OS/c1-3-7-19-8-5-12(6-9-19)10-13(20)16-11-15-18-17-14(4-2)21-15/h12H,3-11H2,1-2H3,(H,16,20)
• InChIKey: CCSYWZMKDAQSFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-(1-propylpiperidin-4-yl)acetamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-(1-propylpiperidin-4-yl)acetamide
• 别名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-2-(1-propyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.5009165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1962986
• LogD (pH = 7.4): -0.7982024
• Log P: 1.1442317
• 摩尔折射率: 87.275 cm^3
• 极化性: 33.12258 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.63
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7