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

• ChemBase编号: 862432
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: N1(c2ncc(C(=O)NCCCc3ncccc3)cc2)CC(=O)N(CC1)C
• Canonical SMILES: O=C1CN(CCN1C)c1ccc(cn1)C(=O)NCCCc1ccccn1
• InChI: InChI=1S/C19H23N5O2/c1-23-11-12-24(14-18(23)25)17-8-7-15(13-22-17)19(26)21-10-4-6-16-5-2-3-9-20-16/h2-3,5,7-9,13H,4,6,10-12,14H2,1H3,(H,21,26)
• InChIKey: QDUGGRZCMYWXLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.596433
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.47380278
• LogD (pH = 7.4): 0.5915821
• Log P: 0.5932056
• 摩尔折射率: 99.7374 cm^3
• 极化性: 37.32278 Å^3
• 极化表面积: 78.43 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: 1.08
• LOG S: -4.03
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6