4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-1-(4-methylphenyl)piperidine

• ChemBase编号: 848453
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: c12n(cnc2)CCCN(C1)C1CCN(c2ccc(cc2)C)CC1
• Canonical SMILES: Cc1ccc(cc1)N1CCC(CC1)N1CCCn2c(C1)cnc2
• InChI: InChI=1S/C19H26N4/c1-16-3-5-17(6-4-16)21-11-7-18(8-12-21)22-9-2-10-23-15-20-13-19(23)14-22/h3-6,13,15,18H,2,7-12,14H2,1H3
• InChIKey: VSAPIOFPHFUYGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-1-(4-methylphenyl)piperidine
• IUPAC传统名: 4-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-1-(4-methylphenyl)piperidine
• 别名: 8-[1-(4-methylphenyl)piperidin-4-yl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5748855
• LogD (pH = 7.4): 1.0380703
• Log P: 2.2596323
• 摩尔折射率: 96.2169 cm^3
• 极化性: 36.214767 Å^3
• 极化表面积: 24.3 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: 2
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.38
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 2