6-(4-ethylpiperazin-1-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase编号: 380202
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: N1(c2ncc(C(=O)NCCCc3ncccc3)cc2)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)c1ccc(cn1)C(=O)NCCCc1ccccn1
• InChI: InChI=1S/C20H27N5O/c1-2-24-12-14-25(15-13-24)19-9-8-17(16-23-19)20(26)22-11-5-7-18-6-3-4-10-21-18/h3-4,6,8-10,16H,2,5,7,11-15H2,1H3,(H,22,26)
• InChIKey: CDHFBQXYZDDKBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-ethylpiperazin-1-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(4-ethylpiperazin-1-yl)-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• 别名: 6-(4-ethyl-1-piperazinyl)-N-[3-(2-pyridinyl)propyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.611187
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.36329642
• LogD (pH = 7.4): 1.3875167
• Log P: 1.8502651
• 摩尔折射率: 104.8049 cm^3
• 极化性: 39.467655 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 1.55
• LOG S: -4.52
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6