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

• ChemBase编号: 742679
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n12c(nnc1CCN(C(=O)C1CN(C(=O)C)CCC1)CC2)c1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C)N1CCc2n(CC1)c(nn2)c1ccccc1
• InChI: InChI=1S/C20H25N5O2/c1-15(26)24-10-5-8-17(14-24)20(27)23-11-9-18-21-22-19(25(18)13-12-23)16-6-3-2-4-7-16/h2-4,6-7,17H,5,8-14H2,1H3
• InChIKey: UHOGCKVBZSSQMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(3-{3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}piperidin-1-yl)ethanone
• 别名: 7-[(1-acetyl-3-piperidinyl)carbonyl]-3-phenyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3189983
• LogD (pH = 7.4): 0.3191416
• Log P: 0.3191434
• 摩尔折射率: 113.9421 cm^3
• 极化性: 39.59265 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.89
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 2