2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-ethylpyridine-3-carboxamide

• ChemBase编号: 715212
• 分子式: C19H23ClN4O
• 平均质量: 358.86512
• 单一同位素质量: 358.15603906
• SMILES: c1(c(C(=O)NCC)cccn1)N1CCN(c2cc(ccc2C)Cl)CC1
• Canonical SMILES: CCNC(=O)c1cccnc1N1CCN(CC1)c1cc(Cl)ccc1C
• InChI: InChI=1S/C19H23ClN4O/c1-3-21-19(25)16-5-4-8-22-18(16)24-11-9-23(10-12-24)17-13-15(20)7-6-14(17)2/h4-8,13H,3,9-12H2,1-2H3,(H,21,25)
• InChIKey: AZYVGTSLVLTMMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-ethylpyridine-3-carboxamide
• IUPAC传统名: 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-N-ethylpyridine-3-carboxamide
• 别名: 2-[4-(5-chloro-2-methylphenyl)-1-piperazinyl]-N-ethylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.211118
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6054504
• LogD (pH = 7.4): 3.7428136
• Log P: 3.744905
• 摩尔折射率: 103.7615 cm^3
• 极化性: 38.08954 Å^3
• 极化表面积: 48.47 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: 2
• 质子供体: 1
• Log P: 4.07
• LOG S: -5.3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 4