4-{4-[2-(morpholin-4-yl)-2-(pyridin-3-yl)acetyl]piperazin-1-yl}benzonitrile

• ChemBase编号: 526298
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: C(=O)(N1CCN(c2ccc(C#N)cc2)CC1)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1)C(=O)C(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C22H25N5O2/c23-16-18-3-5-20(6-4-18)25-8-10-27(11-9-25)22(28)21(19-2-1-7-24-17-19)26-12-14-29-15-13-26/h1-7,17,21H,8-15H2
• InChIKey: WSUYITRBKICAAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[2-(morpholin-4-yl)-2-(pyridin-3-yl)acetyl]piperazin-1-yl}benzonitrile
• IUPAC传统名: 4-{4-[2-(morpholin-4-yl)-2-(pyridin-3-yl)acetyl]piperazin-1-yl}benzonitrile
• 别名: 4-{4-[morpholin-4-yl(pyridin-3-yl)acetyl]piperazin-1-yl}benzonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.2276008
• LogD (pH = 7.4): 1.4004538
• Log P: 1.4031549
• 摩尔折射率: 111.234 cm^3
• 极化性: 42.375187 Å^3
• 极化表面积: 72.7 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: 5
• 质子供体: 0
• Log P: 0.89
• LOG S: -1.78
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4