3-[4-(4-cyanophenyl)piperazine-1-carbonyl]piperidine-1-carboxamide

• ChemBase编号: 847147
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: C(=O)(C1CN(C(=O)N)CCC1)N1CCN(c2ccc(C#N)cc2)CC1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1)C(=O)C1CCCN(C1)C(=O)N
• InChI: InChI=1S/C18H23N5O2/c19-12-14-3-5-16(6-4-14)21-8-10-22(11-9-21)17(24)15-2-1-7-23(13-15)18(20)25/h3-6,15H,1-2,7-11,13H2,(H2,20,25)
• InChIKey: NPBAEHNEIZWECR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4-cyanophenyl)piperazine-1-carbonyl]piperidine-1-carboxamide
• IUPAC传统名: 3-[4-(4-cyanophenyl)piperazine-1-carbonyl]piperidine-1-carboxamide
• 别名: 3-{[4-(4-cyanophenyl)-1-piperazinyl]carbonyl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.805811
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5472745
• LogD (pH = 7.4): 0.5472818
• Log P: 0.54728186
• 摩尔折射率: 95.0497 cm^3
• 极化性: 35.674507 Å^3
• 极化表面积: 93.67 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: 1
• Log P: -0.39
• LOG S: -2.93
• 极化表面积: 93.67 Å^2
• 可自由旋转的化学键: 2