2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-{[1-(propan-2-yl)piperidin-3-yl]methyl}acetamide

• ChemBase编号: 855198
• 分子式: C14H25N5OS
• 平均质量: 311.4462
• 单一同位素质量: 311.17798145
• SMILES: n1c([nH]nc1C)SCC(=O)NCC1CN(C(C)C)CCC1
• Canonical SMILES: O=C(CSc1[nH]nc(n1)C)NCC1CCCN(C1)C(C)C
• InChI: InChI=1S/C14H25N5OS/c1-10(2)19-6-4-5-12(8-19)7-15-13(20)9-21-14-16-11(3)17-18-14/h10,12H,4-9H2,1-3H3,(H,15,20)(H,16,17,18)
• InChIKey: FRNIZYLIVNZPPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-{[1-(propan-2-yl)piperidin-3-yl]methyl}acetamide
• IUPAC传统名: N-[(1-isopropylpiperidin-3-yl)methyl]-2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetamide
• 别名: N-[(1-isopropylpiperidin-3-yl)methyl]-2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 8.280791
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0773141
• LogD (pH = 7.4): -0.6916475
• Log P: 0.10669419
• 摩尔折射率: 88.0649 cm^3
• 极化性: 33.36297 Å^3
• 极化表面积: 73.91 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: 4
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.44
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6