N-ethyl-2-[4-(3-hydroxyphenyl)piperazin-1-yl]pyridine-3-carboxamide

• ChemBase编号: 679022
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(c(C(=O)NCC)cccn1)N1CCN(c2cc(O)ccc2)CC1
• Canonical SMILES: CCNC(=O)c1cccnc1N1CCN(CC1)c1cccc(c1)O
• InChI: InChI=1S/C18H22N4O2/c1-2-19-18(24)16-7-4-8-20-17(16)22-11-9-21(10-12-22)14-5-3-6-15(23)13-14/h3-8,13,23H,2,9-12H2,1H3,(H,19,24)
• InChIKey: RZBZJNQLQNXJRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[4-(3-hydroxyphenyl)piperazin-1-yl]pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-2-[4-(3-hydroxyphenyl)piperazin-1-yl]pyridine-3-carboxamide
• 别名: N-ethyl-2-[4-(3-hydroxyphenyl)-1-piperazinyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 9.76902
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1842477
• LogD (pH = 7.4): 2.3199377
• Log P: 2.3238735
• 摩尔折射率: 95.8964 cm^3
• 极化性: 35.067066 Å^3
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.31
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 4