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

• ChemBase编号: 843058
• 分子式: C20H25FN4O3
• 平均质量: 388.4359032
• 单一同位素质量: 388.1910689
• SMILES: c1(N2CC(N(Cc3c(cc(cc3)OC)F)CC2)CCO)c(C(=O)N)cccn1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)c1ncccc1C(=O)N
• InChI: InChI=1S/C20H25FN4O3/c1-28-16-5-4-14(18(21)11-16)12-24-8-9-25(13-15(24)6-10-26)20-17(19(22)27)3-2-7-23-20/h2-5,7,11,15,26H,6,8-10,12-13H2,1H3,(H2,22,27)
• InChIKey: LFMGZEHGZDKAIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.739479
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.12732688
• LogD (pH = 7.4): 1.2271703
• Log P: 1.2949632
• 摩尔折射率: 105.8918 cm^3
• 极化性: 39.525402 Å^3
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.71
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 7