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

• ChemBase编号: 561852
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: N1(C(=O)c2cnc(N(Cc3cnccc3)C)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)N(Cc1cccnc1)C)C
• InChI: InChI=1S/C23H30N4O2/c1-17(2)12-21(28)20-7-5-11-27(16-20)23(29)19-8-9-22(25-14-19)26(3)15-18-6-4-10-24-13-18/h4,6,8-10,13-14,17,20H,5,7,11-12,15-16H2,1-3H3
• InChIKey: CSUSQUVDTDUNJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.919317
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0964282
• LogD (pH = 7.4): 3.251437
• Log P: 3.2536352
• 摩尔折射率: 115.5262 cm^3
• 极化性: 43.535946 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.23
• LOG S: -2.68
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 7