N-{1-[1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]pyrrolidin-3-yl}acetamide

• ChemBase编号: 410403
• 分子式: C19H25N5OS
• 平均质量: 371.4997
• 单一同位素质量: 371.17798145
• SMILES: s1c(nnc1c1ccccc1)N1CCC(N2CC(NC(=O)C)CC2)CC1
• Canonical SMILES: CC(=O)NC1CCN(C1)C1CCN(CC1)c1nnc(s1)c1ccccc1
• InChI: InChI=1S/C19H25N5OS/c1-14(25)20-16-7-10-24(13-16)17-8-11-23(12-9-17)19-22-21-18(26-19)15-5-3-2-4-6-15/h2-6,16-17H,7-13H2,1H3,(H,20,25)
• InChIKey: KLNFOFUNJFIRLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]pyrrolidin-3-yl}acetamide
• IUPAC传统名: N-{1-[1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]pyrrolidin-3-yl}acetamide
• 别名: N-{1-[1-(5-phenyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]pyrrolidin-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.334651
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0165683
• LogD (pH = 7.4): 0.75634056
• Log P: 1.5622268
• 摩尔折射率: 115.804 cm^3
• 极化性: 40.184837 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.21
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4