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

• ChemBase编号: 731839
• 分子式: C17H27N5O3S
• 平均质量: 381.49298
• 单一同位素质量: 381.18346075
• SMILES: n1c([nH]nc1C)SCC(=O)N1CC(CCC(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCC(=O)N1CCOCC1)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C17H27N5O3S/c1-13-18-17(20-19-13)26-12-16(24)22-6-2-3-14(11-22)4-5-15(23)21-7-9-25-10-8-21/h14H,2-12H2,1H3,(H,18,19,20)
• InChIKey: IIVVLKAYDSWQEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetyl}piperidin-3-yl)-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-(1-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetyl}piperidin-3-yl)-1-(morpholin-4-yl)propan-1-one
• 别名: 4-[3-(1-{[(3-methyl-1H-1,2,4-triazol-5-yl)thio]acetyl}piperidin-3-yl)propanoyl]morpholine

理论计算性质

JChem

• Acid pKa: 8.308698
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.48294547
• LogD (pH = 7.4): 0.43458486
• Log P: 0.48361367
• 摩尔折射率: 101.795 cm^3
• 极化性: 38.598774 Å^3
• 极化表面积: 91.42 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: 0.79
• LOG S: -2.66
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 6