1-{1-[5-(4-cyclohexylphenyl)-1,2,4-triazin-3-yl]piperidin-3-yl}ethan-1-one

• ChemBase编号: 534953
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(nc(c2ccc(cc2)C2CCCCC2)cnn1)N1CC(C(=O)C)CCC1
• Canonical SMILES: CC(=O)C1CCCN(C1)c1nncc(n1)c1ccc(cc1)C1CCCCC1
• InChI: InChI=1S/C22H28N4O/c1-16(27)20-8-5-13-26(15-20)22-24-21(14-23-25-22)19-11-9-18(10-12-19)17-6-3-2-4-7-17/h9-12,14,17,20H,2-8,13,15H2,1H3
• InChIKey: QYCGSDLSXYRMIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[5-(4-cyclohexylphenyl)-1,2,4-triazin-3-yl]piperidin-3-yl}ethan-1-one
• IUPAC传统名: 1-{1-[5-(4-cyclohexylphenyl)-1,2,4-triazin-3-yl]piperidin-3-yl}ethanone
• 别名: 1-{1-[5-(4-cyclohexylphenyl)-1,2,4-triazin-3-yl]-3-piperidinyl}ethanone

理论计算性质

JChem

• Acid pKa: 19.139818
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.5633802
• LogD (pH = 7.4): 4.5635023
• Log P: 4.5635037
• 摩尔折射率: 109.695 cm^3
• 极化性: 42.23991 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.88
• LOG S: -5.95
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4