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

• ChemBase编号: 325574
• 分子式: C19H23N7OS
• 平均质量: 397.49722
• 单一同位素质量: 397.16847939
• SMILES: c1(n(cnn1)C)CN1C(C(=O)Nc2cc(c3nnc(s3)C)ccc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1Cc1nncn1C)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C19H23N7OS/c1-13-22-24-19(28-13)14-6-5-7-15(10-14)21-18(27)16-8-3-4-9-26(16)11-17-23-20-12-25(17)2/h5-7,10,12,16H,3-4,8-9,11H2,1-2H3,(H,21,27)
• InChIKey: RCCXRXUMECJWFK-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-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine-2-carboxamide
• IUPAC传统名: 1-[(4-methyl-1,2,4-triazol-3-yl)methyl]-N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]piperidine-2-carboxamide
• 别名: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.096549
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.73854434
• LogD (pH = 7.4): 1.0248507
• Log P: 1.0300521
• 摩尔折射率: 123.1181 cm^3
• 极化性: 41.471584 Å^3
• 极化表面积: 88.83 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: 1
• Log P: 1.41
• LOG S: -3.3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5