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

• ChemBase编号: 567332
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: n12c(nnc1CCCCC2)C1CCN(C(=O)CCc2cnccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc2n1CCCCC2)CCc1cccnc1
• InChI: InChI=1S/C20H27N5O/c26-19(8-7-16-5-4-11-21-15-16)24-13-9-17(10-14-24)20-23-22-18-6-2-1-3-12-25(18)20/h4-5,11,15,17H,1-3,6-10,12-14H2
• InChIKey: LQAXIBPLIZPQIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1626115
• LogD (pH = 7.4): 1.2536976
• Log P: 1.2550262
• 摩尔折射率: 102.2679 cm^3
• 极化性: 38.491432 Å^3
• 极化表面积: 63.91 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: 1.38
• LOG S: -1.66
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4