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

• ChemBase编号: 526382
• 分子式: C21H30N6OS
• 平均质量: 414.5675
• 单一同位素质量: 414.22018061
• SMILES: n1(c(nnc1)SCC(=O)N1CC(N2CCN(c3c(C)cccc3)CC2)CCC1)C
• Canonical SMILES: O=C(N1CCCC(C1)N1CCN(CC1)c1ccccc1C)CSc1nncn1C
• InChI: InChI=1S/C21H30N6OS/c1-17-6-3-4-8-19(17)26-12-10-25(11-13-26)18-7-5-9-27(14-18)20(28)15-29-21-23-22-16-24(21)2/h3-4,6,8,16,18H,5,7,9-15H2,1-2H3
• InChIKey: SUNLTCOKCXUVLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}ethanone
• 别名: 1-(2-methylphenyl)-4-(1-{[(4-methyl-4H-1,2,4-triazol-3-yl)thio]acetyl}-3-piperidinyl)piperazine

理论计算性质

JChem

• Acid pKa: 18.725225
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.1150559
• LogD (pH = 7.4): 1.6910027
• Log P: 1.9733965
• 摩尔折射率: 121.0258 cm^3
• 极化性: 45.134605 Å^3
• 极化表面积: 57.5 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: 5
• 质子供体: 0
• Log P: 0.84
• LOG S: -3.76
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 5