ethyl 2-[3-(2-hydroxyethyl)-4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyridine-3-carboxylate

• ChemBase编号: 602203
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: c1(N2CC(N(CC2)C2CCN(CC2)C)CCO)c(C(=O)OCC)cccn1
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)c1ncccc1C(=O)OCC
• InChI: InChI=1S/C20H32N4O3/c1-3-27-20(26)18-5-4-9-21-19(18)23-12-13-24(17(15-23)8-14-25)16-6-10-22(2)11-7-16/h4-5,9,16-17,25H,3,6-8,10-15H2,1-2H3
• InChIKey: PPWRNFCTJULRSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[3-(2-hydroxyethyl)-4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyridine-3-carboxylate
• IUPAC传统名: ethyl 2-[3-(2-hydroxyethyl)-4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyridine-3-carboxylate
• 别名: ethyl 2-[3-(2-hydroxyethyl)-4-(1-methyl-4-piperidinyl)-1-piperazinyl]nicotinate

理论计算性质

JChem

• Acid pKa: 15.921724
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1939907
• LogD (pH = 7.4): -0.63547397
• Log P: 1.1219102
• 摩尔折射率: 107.7462 cm^3
• 极化性: 41.15296 Å^3
• 极化表面积: 69.14 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: 6
• 质子供体: 1
• Log P: 1.4
• LOG S: -2.13
• 极化表面积: 69.14 Å^2
• 可自由旋转的化学键: 7