6-{4-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl}pyridine-3-carboxamide

• ChemBase编号: 481798
• 分子式: C18H20ClFN4O2
• 平均质量: 378.8284032
• 单一同位素质量: 378.1258818
• SMILES: c1(c(c(ccc1Cl)OC)F)CN1CCN(c2ncc(C(=O)N)cc2)CC1
• Canonical SMILES: COc1ccc(c(c1F)CN1CCN(CC1)c1ccc(cn1)C(=O)N)Cl
• InChI: InChI=1S/C18H20ClFN4O2/c1-26-15-4-3-14(19)13(17(15)20)11-23-6-8-24(9-7-23)16-5-2-12(10-22-16)18(21)25/h2-5,10H,6-9,11H2,1H3,(H2,21,25)
• InChIKey: AHPCIWGGRHPNBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: 6-{4-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl}pyridine-3-carboxamide
• 别名: 6-[4-(6-chloro-2-fluoro-3-methoxybenzyl)piperazin-1-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.15203
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9653084
• LogD (pH = 7.4): 2.4577403
• Log P: 2.469383
• 摩尔折射率: 99.8687 cm^3
• 极化性: 37.121967 Å^3
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.91
• 极化表面积: 71.69 Å^2
• 可自由旋转的化学键: 5