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

• ChemBase编号: 734046
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: c1(n(cnn1)C)CN1CC(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1nncn1C)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C19H22N6OS/c1-24-12-21-23-18(24)10-25-8-2-3-15(9-25)19(26)22-16-6-4-14(5-7-16)17-11-27-13-20-17/h4-7,11-13,15H,2-3,8-10H2,1H3,(H,22,26)
• InChIKey: TWPTYSJKPDDTFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.6473055
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.04663356
• LogD (pH = 7.4): 1.3613693
• Log P: 1.4877518
• 摩尔折射率: 108.4732 cm^3
• 极化性: 41.22058 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.55
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5