2-[4-(1-methylazepane-2-carbonyl)piperazin-1-yl]benzonitrile

• ChemBase编号: 657261
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: C(=O)(N1CCN(c2c(C#N)cccc2)CC1)C1N(C)CCCCC1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1)C(=O)C1CCCCCN1C
• InChI: InChI=1S/C19H26N4O/c1-21-10-6-2-3-9-18(21)19(24)23-13-11-22(12-14-23)17-8-5-4-7-16(17)15-20/h4-5,7-8,18H,2-3,6,9-14H2,1H3
• InChIKey: RKXOZHCBTUHPQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-methylazepane-2-carbonyl)piperazin-1-yl]benzonitrile
• IUPAC传统名: 2-[4-(1-methylazepane-2-carbonyl)piperazin-1-yl]benzonitrile
• 别名: 2-{4-[(1-methyl-2-azepanyl)carbonyl]-1-piperazinyl}benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.4001312
• LogD (pH = 7.4): 1.3624648
• Log P: 2.4097893
• 摩尔折射率: 96.4468 cm^3
• 极化性: 36.675274 Å^3
• 极化表面积: 50.58 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: 3
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.39
• 极化表面积: 50.58 Å^2
• 可自由旋转的化学键: 2