6-(4-ethyl-3-oxopiperazin-1-yl)-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide

• ChemBase编号: 854316
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: N1(c2ncc(C(=O)NCCC3N(C)CCCC3)cc2)CC(=O)N(CC1)CC
• Canonical SMILES: CCN1CCN(CC1=O)c1ccc(cn1)C(=O)NCCC1CCCCN1C
• InChI: InChI=1S/C20H31N5O2/c1-3-24-12-13-25(15-19(24)26)18-8-7-16(14-22-18)20(27)21-10-9-17-6-4-5-11-23(17)2/h7-8,14,17H,3-6,9-13,15H2,1-2H3,(H,21,27)
• InChIKey: ARHJNBIVYJOFSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-ethyl-3-oxopiperazin-1-yl)-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: 6-(4-ethyl-3-oxopiperazin-1-yl)-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• 别名: 6-(4-ethyl-3-oxopiperazin-1-yl)-N-[2-(1-methylpiperidin-2-yl)ethyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.595795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5261385
• LogD (pH = 7.4): -0.9705701
• Log P: 0.8248044
• 摩尔折射率: 107.7948 cm^3
• 极化性: 40.47021 Å^3
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.82
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 6