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

• ChemBase编号: 445922
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: N1(c2cc(C(=O)NCC)ccn2)CC(N(Cc2c(F)cccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)c1nccc(c1)C(=O)NCC
• InChI: InChI=1S/C21H27FN4O2/c1-2-23-21(28)16-7-9-24-20(13-16)26-11-10-25(18(15-26)8-12-27)14-17-5-3-4-6-19(17)22/h3-7,9,13,18,27H,2,8,10-12,14-15H2,1H3,(H,23,28)
• InChIKey: AVXWUFAOVJDCKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.305006
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.53281885
• LogD (pH = 7.4): 1.8913114
• Log P: 2.0331185
• 摩尔折射率: 109.0739 cm^3
• 极化性: 40.6553 Å^3
• 极化表面积: 68.7 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: 4
• 质子供体: 2
• Log P: -0.56
• LOG S: -2.85
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 7