N-[3-chloro-4-(ethylcarbamoyl)phenyl]-4-(pyridin-4-yl)piperazine-1-carboxamide

• ChemBase编号: 558539
• 分子式: C19H22ClN5O2
• 平均质量: 387.86328
• 单一同位素质量: 387.14620265
• SMILES: C(=O)(N1CCN(c2ccncc2)CC1)Nc1cc(c(C(=O)NCC)cc1)Cl
• Canonical SMILES: CCNC(=O)c1ccc(cc1Cl)NC(=O)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C19H22ClN5O2/c1-2-22-18(26)16-4-3-14(13-17(16)20)23-19(27)25-11-9-24(10-12-25)15-5-7-21-8-6-15/h3-8,13H,2,9-12H2,1H3,(H,22,26)(H,23,27)
• InChIKey: GLUXXHKDWCZYFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-chloro-4-(ethylcarbamoyl)phenyl]-4-(pyridin-4-yl)piperazine-1-carboxamide
• IUPAC传统名: N-[3-chloro-4-(ethylcarbamoyl)phenyl]-4-(pyridin-4-yl)piperazine-1-carboxamide
• 别名: N-{3-chloro-4-[(ethylamino)carbonyl]phenyl}-4-pyridin-4-ylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.566855
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8975684
• LogD (pH = 7.4): 1.0458784
• Log P: 1.8804991
• 摩尔折射率: 107.3113 cm^3
• 极化性: 39.412003 Å^3
• 极化表面积: 77.57 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: 2
• Log P: 1.33
• LOG S: -3.16
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 4