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

• ChemBase编号: 570741
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: N1(C(=O)c2cnc(N3CCCCCCC3)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)N1CCCCCCC1)C
• InChI: InChI=1S/C23H35N3O2/c1-18(2)15-21(27)20-9-8-14-26(17-20)23(28)19-10-11-22(24-16-19)25-12-6-4-3-5-7-13-25/h10-11,16,18,20H,3-9,12-15,17H2,1-2H3
• InChIKey: ODXDWOLELWYEQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.919302
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.398927
• LogD (pH = 7.4): 4.4851117
• Log P: 4.486338
• 摩尔折射率: 114.4145 cm^3
• 极化性: 43.322273 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 3.61
• LOG S: -5.09
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5