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

• ChemBase编号: 363025
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)N1CCC(C(c2ncccc2)O)CC1
• Canonical SMILES: OC(c1ccccn1)C1CCN(CC1)C(=O)c1nnc2n1CCCCC2
• InChI: InChI=1S/C19H25N5O2/c25-17(15-6-3-4-10-20-15)14-8-12-23(13-9-14)19(26)18-22-21-16-7-2-1-5-11-24(16)18/h3-4,6,10,14,17,25H,1-2,5,7-9,11-13H2
• InChIKey: SBSSJMDFPXATHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.552011
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5621978
• LogD (pH = 7.4): 0.61097
• Log P: 0.61163175
• 摩尔折射率: 99.2338 cm^3
• 极化性: 37.09018 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.18
• LOG S: -1.65
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3