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

• ChemBase编号: 640246
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n12c(nnc1CCCCC2)C1CCN(C(=O)CCn2c(=O)cccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc2n1CCCCC2)CCn1ccccc1=O
• InChI: InChI=1S/C20H27N5O2/c26-18-7-3-5-11-23(18)15-10-19(27)24-13-8-16(9-14-24)20-22-21-17-6-2-1-4-12-25(17)20/h3,5,7,11,16H,1-2,4,6,8-10,12-15H2
• InChIKey: ZPJKRMWUKKOAHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.37216675
• LogD (pH = 7.4): 0.3726635
• Log P: 0.37266985
• 摩尔折射率: 106.1842 cm^3
• 极化性: 39.021214 Å^3
• 极化表面积: 71.33 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: 0.55
• LOG S: -2.36
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 4