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

• ChemBase编号: 370671
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CC(C(=O)c2ccc(SC)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)C(=O)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C19H24N4O2S/c1-13-20-17(22-21-13)9-10-18(24)23-11-3-4-15(12-23)19(25)14-5-7-16(26-2)8-6-14/h5-8,15H,3-4,9-12H2,1-2H3,(H,20,21,22)
• InChIKey: IKYYIPMECMVECI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-{3-[4-(methylsulfanyl)benzoyl]piperidin-1-yl}propan-1-one
• 别名: [4-(methylthio)phenyl]{1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidin-3-yl}methanone

理论计算性质

JChem

• Acid pKa: 9.131255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.324258
• LogD (pH = 7.4): 2.3172805
• Log P: 2.3250523
• 摩尔折射率: 105.2974 cm^3
• 极化性: 39.609802 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 2.11
• LOG S: -3.72
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6