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

• ChemBase编号: 601594
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: N1(C(=O)CCn2ncnc2)CC(C(=O)c2ccc(SC)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)C1CCCN(C1)C(=O)CCn1cncn1
• InChI: InChI=1S/C18H22N4O2S/c1-25-16-6-4-14(5-7-16)18(24)15-3-2-9-21(11-15)17(23)8-10-22-13-19-12-20-22/h4-7,12-13,15H,2-3,8-11H2,1H3
• InChIKey: HUXLAAAMFYLARN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.3954
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.681223
• LogD (pH = 7.4): 1.681463
• Log P: 1.6814661
• 摩尔折射率: 111.339 cm^3
• 极化性: 37.850235 Å^3
• 极化表面积: 68.09 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: 0
• Log P: 2.25
• LOG S: -2.87
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5