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

• ChemBase编号: 451558
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: N1(c2ncc(C(=O)NCCC3N(C)CCCC3)cc2)CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)c1ccc(cn1)C(=O)NCCC1CCCCN1C
• InChI: InChI=1S/C18H27N5O2/c1-22-10-3-2-4-15(22)7-8-20-18(25)14-5-6-16(21-12-14)23-11-9-19-17(24)13-23/h5-6,12,15H,2-4,7-11,13H2,1H3,(H,19,24)(H,20,25)
• InChIKey: ZPNBFHQBSKFGAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): -1.5510553
• Log P: 0.24432042
• 摩尔折射率: 98.1495 cm^3
• 极化性: 36.794933 Å^3
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.394193
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.106647

Provided by Chembridge

• Log P: -0.54
• LOG S: -2.57
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2