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

• ChemBase编号: 338851
• 分子式: C19H21N5OS2
• 平均质量: 399.53294
• 单一同位素质量: 399.11875232
• SMILES: c1(sc(nn1)CC)N1CCC(C(=O)Nc2cc(c3ncsc3)ccc2)CC1
• Canonical SMILES: CCc1nnc(s1)N1CCC(CC1)C(=O)Nc1cccc(c1)c1cscn1
• InChI: InChI=1S/C19H21N5OS2/c1-2-17-22-23-19(27-17)24-8-6-13(7-9-24)18(25)21-15-5-3-4-14(10-15)16-11-26-12-20-16/h3-5,10-13H,2,6-9H2,1H3,(H,21,25)
• InChIKey: NGZLKKSOCBUALA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.790906
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5633814
• LogD (pH = 7.4): 3.563466
• Log P: 3.5634673
• 摩尔折射率: 110.9905 cm^3
• 极化性: 41.817596 Å^3
• 极化表面积: 71.01 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: 2.71
• LOG S: -4.43
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5