2-{4-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}-N-methylpyridine-3-carboxamide

• ChemBase编号: 492728
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: c1(N2CC(N(Cc3c(F)cccc3)CC2)CCO)c(C(=O)NC)cccn1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)c1ncccc1C(=O)NC
• InChI: InChI=1S/C20H25FN4O2/c1-22-20(27)17-6-4-9-23-19(17)25-11-10-24(16(14-25)8-12-26)13-15-5-2-3-7-18(15)21/h2-7,9,16,26H,8,10-14H2,1H3,(H,22,27)
• InChIKey: UOJAUJBDPRHABD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}-N-methylpyridine-3-carboxamide
• IUPAC传统名: 2-{4-[(2-fluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}-N-methylpyridine-3-carboxamide
• 别名: 2-[4-(2-fluorobenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]-N-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.099157
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.22009814
• LogD (pH = 7.4): 1.5485688
• Log P: 1.6763105
• 摩尔折射率: 104.3253 cm^3
• 极化性: 38.820698 Å^3
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.94
• LOG S: -2.72
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 6