1-[2-oxo-2-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)ethyl]azepan-2-one

• ChemBase编号: 387112
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: n12c(nnc1CCCCC2)C1CCN(C(=O)CN2C(=O)CCCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc2n1CCCCC2)CN1CCCCCC1=O
• InChI: InChI=1S/C20H31N5O2/c26-18-8-4-2-5-11-24(18)15-19(27)23-13-9-16(10-14-23)20-22-21-17-7-3-1-6-12-25(17)20/h16H,1-15H2
• InChIKey: HRHUHSKNHCYNDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-oxo-2-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)ethyl]azepan-2-one
• IUPAC传统名: 1-[2-oxo-2-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)ethyl]azepan-2-one
• 别名: 1-{2-oxo-2-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-1-piperidinyl]ethyl}-2-azepanone

理论计算性质

JChem

• 摩尔折射率: 104.8994 cm^3
• 极化性: 39.511993 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 19.478888
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4278202
• LogD (pH = 7.4): 0.4283169
• Log P: 0.42832324

Provided by Chembridge

• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 0.75
• LOG S: -2.57