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

• ChemBase编号: 536319
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(N2CC(N(Cc3ccc(cc3)OCC)CC2)CCO)c(C(=O)N)cccn1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)c1ncccc1C(=O)N
• InChI: InChI=1S/C21H28N4O3/c1-2-28-18-7-5-16(6-8-18)14-24-11-12-25(15-17(24)9-13-26)21-19(20(22)27)4-3-10-23-21/h3-8,10,17,26H,2,9,11-15H2,1H3,(H2,22,27)
• InChIKey: FFGKZDUTFLGNSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: 2-{4-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}pyridine-3-carboxamide
• 别名: 2-[4-(4-ethoxybenzyl)-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): -0.421738
• LogD (pH = 7.4): 1.1945537
• Log P: 1.5090692
• 摩尔折射率: 110.424 cm^3
• 极化性: 41.666195 Å^3
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.23
• LOG S: -3.05
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 8