3-methyl-1-{1-[6-(piperazin-1-yl)pyridine-3-carbonyl]piperidin-3-yl}butan-1-one

• ChemBase编号: 319292
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: N1(C(=O)c2cnc(N3CCNCC3)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)N1CCNCC1)C
• InChI: InChI=1S/C20H30N4O2/c1-15(2)12-18(25)17-4-3-9-24(14-17)20(26)16-5-6-19(22-13-16)23-10-7-21-8-11-23/h5-6,13,15,17,21H,3-4,7-12,14H2,1-2H3
• InChIKey: VCEKRQXQYMZBIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{1-[6-(piperazin-1-yl)pyridine-3-carbonyl]piperidin-3-yl}butan-1-one
• IUPAC传统名: 3-methyl-1-{1-[6-(piperazin-1-yl)pyridine-3-carbonyl]piperidin-3-yl}butan-1-one
• 别名: 3-methyl-1-{1-[(6-piperazin-1-ylpyridin-3-yl)carbonyl]piperidin-3-yl}butan-1-one

理论计算性质

JChem

• Acid pKa: 19.91933
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7435664
• LogD (pH = 7.4): 0.8325829
• Log P: 2.210906
• 摩尔折射率: 103.8259 cm^3
• 极化性: 39.3279 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.34
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5