1-{1-[6-(4-ethylpiperazin-1-yl)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one

• ChemBase编号: 717706
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: N1(C(=O)c2cnc(N3CCN(CC3)CC)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CCN1CCN(CC1)c1ccc(cn1)C(=O)N1CCCC(C1)C(=O)CC(C)C
• InChI: InChI=1S/C22H34N4O2/c1-4-24-10-12-25(13-11-24)21-8-7-18(15-23-21)22(28)26-9-5-6-19(16-26)20(27)14-17(2)3/h7-8,15,17,19H,4-6,9-14,16H2,1-3H3
• InChIKey: SOTKJDWHJAKCHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[6-(4-ethylpiperazin-1-yl)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one
• IUPAC传统名: 1-{1-[6-(4-ethylpiperazin-1-yl)pyridine-3-carbonyl]piperidin-3-yl}-3-methylbutan-1-one
• 别名: 1-(1-{[6-(4-ethylpiperazin-1-yl)pyridin-3-yl]carbonyl}piperidin-3-yl)-3-methylbutan-1-one

理论计算性质

JChem

• Acid pKa: 19.919333
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7865709
• LogD (pH = 7.4): 2.4899282
• Log P: 2.950762
• 摩尔折射率: 113.8692 cm^3
• 极化性: 43.008453 Å^3
• 极化表面积: 56.75 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: 0
• Log P: 1.84
• LOG S: -3.59
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6