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

• ChemBase编号: 352479
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: C(=O)(C1CN(CCn2cnnc2)CCC1)Nc1ccc(c2ncsc2)cc1
• Canonical SMILES: O=C(C1CCCN(C1)CCn1cnnc1)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C19H22N6OS/c26-19(23-17-5-3-15(4-6-17)18-11-27-14-20-18)16-2-1-7-24(10-16)8-9-25-12-21-22-13-25/h3-6,11-14,16H,1-2,7-10H2,(H,23,26)
• InChIKey: RXXVEHVSDIVVII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.647323
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.543934
• LogD (pH = 7.4): 0.15717119
• Log P: 1.4918332
• 摩尔折射率: 108.6226 cm^3
• 极化性: 41.22247 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.33
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6