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

• ChemBase编号: 681921
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: N1(c2cc(C(=O)N)ccn2)CC(N(Cc2ccc(cc2)OCC)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)OCC)c1nccc(c1)C(=O)N
• InChI: InChI=1S/C21H28N4O3/c1-2-28-19-5-3-16(4-6-19)14-24-10-11-25(15-18(24)8-12-26)20-13-17(21(22)27)7-9-23-20/h3-7,9,13,18,26H,2,8,10-12,14-15H2,1H3,(H2,22,27)
• InChIKey: DMZVPFKDMPAHBO-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-4-carboxamide
• IUPAC传统名: 2-{4-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl}pyridine-4-carboxamide
• 别名: 2-[4-(4-ethoxybenzyl)-3-(2-hydroxyethyl)-1-piperazinyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.849485
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.47438112
• LogD (pH = 7.4): 1.1618823
• Log P: 1.5090692
• 摩尔折射率: 110.424 cm^3
• 极化性: 41.66467 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: 1.35
• LOG S: -3.16
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 8