4-[hydroxy(thiophen-2-yl)methyl]-N-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]piperidine-1-carboxamide

• ChemBase编号: 712570
• 分子式: C17H25N5O2S
• 平均质量: 363.4777
• 单一同位素质量: 363.17289607
• SMILES: n1c(nn(c1C)C(C)C)NC(=O)N1CCC(C(c2sccc2)O)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(c1cccs1)O)Nc1nn(c(n1)C)C(C)C
• InChI: InChI=1S/C17H25N5O2S/c1-11(2)22-12(3)18-16(20-22)19-17(24)21-8-6-13(7-9-21)15(23)14-5-4-10-25-14/h4-5,10-11,13,15,23H,6-9H2,1-3H3,(H,19,20,24)
• InChIKey: ZLWKRFMPIKAENT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[hydroxy(thiophen-2-yl)methyl]-N-[5-methyl-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]piperidine-1-carboxamide
• IUPAC传统名: 4-[hydroxy(thiophen-2-yl)methyl]-N-(1-isopropyl-5-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• 别名: 4-[hydroxy(2-thienyl)methyl]-N-(1-isopropyl-5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.647558
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1171181
• LogD (pH = 7.4): 2.1170955
• Log P: 2.1171188
• 摩尔折射率: 110.7377 cm^3
• 极化性: 36.888565 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.63
• LOG S: -3.25
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 4