3-methyl-1-[1-(6-{[(3-methylpyridin-2-yl)methyl]amino}pyridine-3-carbonyl)piperidin-3-yl]butan-1-one

• ChemBase编号: 489853
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: N1(C(=O)c2cnc(NCc3ncccc3C)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)NCc1ncccc1C)C
• InChI: InChI=1S/C23H30N4O2/c1-16(2)12-21(28)19-7-5-11-27(15-19)23(29)18-8-9-22(25-13-18)26-14-20-17(3)6-4-10-24-20/h4,6,8-10,13,16,19H,5,7,11-12,14-15H2,1-3H3,(H,25,26)
• InChIKey: LJZKKLQKMVRFMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[1-(6-{[(3-methylpyridin-2-yl)methyl]amino}pyridine-3-carbonyl)piperidin-3-yl]butan-1-one
• IUPAC传统名: 3-methyl-1-[1-(6-{[(3-methylpyridin-2-yl)methyl]amino}pyridine-3-carbonyl)piperidin-3-yl]butan-1-one
• 别名: 3-methyl-1-{1-[(6-{[(3-methylpyridin-2-yl)methyl]amino}pyridin-3-yl)carbonyl]piperidin-3-yl}butan-1-one

理论计算性质

JChem

• Acid pKa: 17.886038
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0868921
• LogD (pH = 7.4): 3.2114484
• Log P: 3.2132628
• 摩尔折射率: 115.8104 cm^3
• 极化性: 43.46103 Å^3
• 极化表面积: 75.19 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: 1
• Log P: 2.12
• LOG S: -2.59
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7