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

• ChemBase编号: 452549
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n12c(nnc1CCCCC2)C1CCN(C(=O)C(c2ccccc2)OC)CC1
• Canonical SMILES: COC(C(=O)N1CCC(CC1)c1nnc2n1CCCCC2)c1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-27-19(16-8-4-2-5-9-16)21(26)24-14-11-17(12-15-24)20-23-22-18-10-6-3-7-13-25(18)20/h2,4-5,8-9,17,19H,3,6-7,10-15H2,1H3
• InChIKey: DQBSNDBHDRBUIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-2-phenyl-1-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-methoxy-2-phenyl-1-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)ethanone
• 别名: 3-{1-[methoxy(phenyl)acetyl]-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): 1.955595
• LogD (pH = 7.4): 1.9560916
• Log P: 1.956098
• 摩尔折射率: 105.9132 cm^3
• 极化性: 40.078354 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 2.66
• LOG S: -4.16
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4