2-(4-methoxyphenyl)-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: 736757
• 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)Cc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C21H28N4O2/c1-27-18-8-6-16(7-9-18)15-20(26)24-13-10-17(11-14-24)21-23-22-19-5-3-2-4-12-25(19)21/h6-9,17H,2-5,10-15H2,1H3
• InChIKey: SQMAFWRDMMCKSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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-[(4-methoxyphenyl)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): 1.8699557
• LogD (pH = 7.4): 1.8704523
• Log P: 1.8704587
• 摩尔折射率: 106.287 cm^3
• 极化性: 40.065884 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: 2.27
• LOG S: -3.83
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4