2-{4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl}pyridine-4-carboxamide

• ChemBase编号: 830713
• 分子式: C17H18Cl2N4O
• 平均质量: 365.25702
• 单一同位素质量: 364.08576658
• SMILES: c1(N2CCN(Cc3cc(c(cc3)Cl)Cl)CC2)cc(C(=O)N)ccn1
• Canonical SMILES: NC(=O)c1ccnc(c1)N1CCN(CC1)Cc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C17H18Cl2N4O/c18-14-2-1-12(9-15(14)19)11-22-5-7-23(8-6-22)16-10-13(17(20)24)3-4-21-16/h1-4,9-10H,5-8,11H2,(H2,20,24)
• InChIKey: XTDYIVVBBWMZPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl}pyridine-4-carboxamide
• IUPAC传统名: 2-{4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl}pyridine-4-carboxamide
• 别名: 2-[4-(3,4-dichlorobenzyl)piperazin-1-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.853501
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3883119
• LogD (pH = 7.4): 3.067199
• Log P: 3.088397
• 摩尔折射率: 97.9939 cm^3
• 极化性: 36.794724 Å^3
• 极化表面积: 62.46 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: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.27
• 极化表面积: 62.46 Å^2
• 可自由旋转的化学键: 4