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

• ChemBase编号: 417981
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C(=O)(N1CCN(c2ccc(C#N)cc2)CC1)C1CC(OCC1)(C)C
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1)C(=O)C1CCOC(C1)(C)C
• InChI: InChI=1S/C19H25N3O2/c1-19(2)13-16(7-12-24-19)18(23)22-10-8-21(9-11-22)17-5-3-15(14-20)4-6-17/h3-6,16H,7-13H2,1-2H3
• InChIKey: SXVWTJUXDLPZGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2,2-dimethyloxane-4-carbonyl)piperazin-1-yl]benzonitrile
• IUPAC传统名: 4-[4-(2,2-dimethyloxane-4-carbonyl)piperazin-1-yl]benzonitrile
• 别名: 4-{4-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]piperazin-1-yl}benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.129549
• LogD (pH = 7.4): 2.1295571
• Log P: 2.1295574
• 摩尔折射率: 94.3372 cm^3
• 极化性: 35.83978 Å^3
• 极化表面积: 56.57 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: 2.0
• LOG S: -3.56
• 极化表面积: 56.57 Å^2
• 可自由旋转的化学键: 2