1-(1-{6-[2-(dimethylamino)phenyl]pyridine-3-carbonyl}piperidin-3-yl)-3-methylbutan-1-one

• ChemBase编号: 592503
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: N1(C(=O)c2cnc(c3c(N(C)C)cccc3)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)c1ccccc1N(C)C)C
• InChI: InChI=1S/C24H31N3O2/c1-17(2)14-23(28)19-8-7-13-27(16-19)24(29)18-11-12-21(25-15-18)20-9-5-6-10-22(20)26(3)4/h5-6,9-12,15,17,19H,7-8,13-14,16H2,1-4H3
• InChIKey: GNSSBTZJCAUGBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{6-[2-(dimethylamino)phenyl]pyridine-3-carbonyl}piperidin-3-yl)-3-methylbutan-1-one
• IUPAC传统名: 1-(1-{6-[2-(dimethylamino)phenyl]pyridine-3-carbonyl}piperidin-3-yl)-3-methylbutan-1-one
• 别名: 1-[1-({6-[2-(dimethylamino)phenyl]pyridin-3-yl}carbonyl)piperidin-3-yl]-3-methylbutan-1-one

理论计算性质

JChem

• Acid pKa: 19.924562
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1663055
• LogD (pH = 7.4): 4.1852064
• Log P: 4.1854525
• 摩尔折射率: 117.5212 cm^3
• 极化性: 45.813026 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.41
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6