N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 660935
• 分子式: C19H23N7OS
• 平均质量: 397.49722
• 单一同位素质量: 397.16847939
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)C2CCN(Cc3nc(n[nH]3)C)CC2)ccc1
• Canonical SMILES: Cc1nnc(s1)c1cccc(c1)NC(=O)C1CCN(CC1)Cc1[nH]nc(n1)C
• InChI: InChI=1S/C19H23N7OS/c1-12-20-17(24-22-12)11-26-8-6-14(7-9-26)18(27)21-16-5-3-4-15(10-16)19-25-23-13(2)28-19/h3-5,10,14H,6-9,11H2,1-2H3,(H,21,27)(H,20,22,24)
• InChIKey: OKCCIECJKWTZJZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.537569
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.51845175
• LogD (pH = 7.4): 1.4998653
• Log P: 1.5844378
• 摩尔折射率: 122.9463 cm^3
• 极化性: 41.46403 Å^3
• 极化表面积: 99.69 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: 6
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.63
• 极化表面积: 99.69 Å^2
• 可自由旋转的化学键: 5