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

• ChemBase编号: 828872
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: n1c([nH]nc1CCC(=O)N1CC(CCc2c(C)cccc2)CCC1)N
• Canonical SMILES: Nc1[nH]nc(n1)CCC(=O)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C19H27N5O/c1-14-5-2-3-7-16(14)9-8-15-6-4-12-24(13-15)18(25)11-10-17-21-19(20)23-22-17/h2-3,5,7,15H,4,6,8-13H2,1H3,(H3,20,21,22,23)
• InChIKey: QSMRIWGEXBLWRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-{3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}propan-1-one
• 别名: 3-(3-{3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}-3-oxopropyl)-1H-1,2,4-triazol-5-amine

理论计算性质

JChem

• Acid pKa: 8.454674
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1727278
• LogD (pH = 7.4): 3.16878
• Log P: 3.2048178
• 摩尔折射率: 101.1783 cm^3
• 极化性: 37.564583 Å^3
• 极化表面积: 87.9 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: 3
• 质子供体: 2
• Log P: 2.76
• LOG S: -4.05
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 6