2-(4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}phenoxy)-1-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 714648
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c12n(cnc2)CCCN(C1)Cc1ccc(OCC(=O)N2CCCCC2)cc1
• Canonical SMILES: O=C(N1CCCCC1)COc1ccc(cc1)CN1CCCn2c(C1)cnc2
• InChI: InChI=1S/C21H28N4O2/c26-21(24-10-2-1-3-11-24)16-27-20-7-5-18(6-8-20)14-23-9-4-12-25-17-22-13-19(25)15-23/h5-8,13,17H,1-4,9-12,14-16H2
• InChIKey: RSIIRWCYTHAFBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}phenoxy)-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}phenoxy)-1-(piperidin-1-yl)ethanone
• 别名: 8-[4-(2-oxo-2-piperidin-1-ylethoxy)benzyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

理论计算性质

JChem

• Acid pKa: 16.586706
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0829215
• LogD (pH = 7.4): 0.8848398
• Log P: 1.3638453
• 摩尔折射率: 106.1441 cm^3
• 极化性: 40.701004 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.02
• LOG S: -2.76
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5