(3-propyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}piperidin-3-yl)methanol

• ChemBase编号: 713090
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)N1CC(CO)(CCC1)CCC
• Canonical SMILES: CCCC1(CO)CCCN(C1)C(=O)c1nnc2n1CCCCC2
• InChI: InChI=1S/C17H28N4O2/c1-2-8-17(13-22)9-6-10-20(12-17)16(23)15-19-18-14-7-4-3-5-11-21(14)15/h22H,2-13H2,1H3
• InChIKey: UBYUXCNQLUBXLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-propyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}piperidin-3-yl)methanol
• IUPAC传统名: (3-propyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepine-3-carbonyl}piperidin-3-yl)methanol
• 别名: [3-propyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylcarbonyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.070452
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2343787
• LogD (pH = 7.4): 1.2344476
• Log P: 1.2344486
• 摩尔折射率: 91.0011 cm^3
• 极化性: 33.921707 Å^3
• 极化表面积: 71.25 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: 1
• Log P: 1.2
• LOG S: -2.56
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4