1-{3-[benzyl(methyl)amino]piperidin-1-yl}-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one

• ChemBase编号: 789739
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: n1(c(nnc1)SCC(=O)N1CC(N(Cc2ccccc2)C)CCC1)C
• Canonical SMILES: CN(C1CCCN(C1)C(=O)CSc1nncn1C)Cc1ccccc1
• InChI: InChI=1S/C18H25N5OS/c1-21(11-15-7-4-3-5-8-15)16-9-6-10-23(12-16)17(24)13-25-18-20-19-14-22(18)2/h3-5,7-8,14,16H,6,9-13H2,1-2H3
• InChIKey: XBXXXSDUVKHJGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[benzyl(methyl)amino]piperidin-1-yl}-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-{3-[benzyl(methyl)amino]piperidin-1-yl}-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
• 别名: N-benzyl-N-methyl-1-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 18.725225
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6085913
• LogD (pH = 7.4): 0.08368074
• Log P: 1.4462085
• 摩尔折射率: 104.0486 cm^3
• 极化性: 39.26995 Å^3
• 极化表面积: 54.26 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: 1.44
• LOG S: -2.23
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6