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

• ChemBase编号: 679399
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: n1c(n[nH]c1C)CCC(=O)N1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)Sc1ccccc1C)CCc1n[nH]c(n1)C
• InChI: InChI=1S/C18H24N4OS/c1-13-5-3-4-6-16(13)24-15-9-11-22(12-10-15)18(23)8-7-17-19-14(2)20-21-17/h3-6,15H,7-12H2,1-2H3,(H,19,20,21)
• InChIKey: NZNJBMJOYMKUPH-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-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(5-methyl-1H-1,2,4-triazol-3-yl)-1-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}propan-1-one
• 别名: 4-[(2-methylphenyl)thio]-1-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]piperidine

理论计算性质

JChem

• Acid pKa: 9.131255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5872307
• LogD (pH = 7.4): 2.580255
• Log P: 2.5880268
• 摩尔折射率: 99.913 cm^3
• 极化性: 37.631126 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.9
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5