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

• ChemBase编号: 842147
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: N1(C(=O)c2cnc(NCCc3ncccc3)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)NCCc1ccccn1)C
• InChI: InChI=1S/C23H30N4O2/c1-17(2)14-21(28)19-6-5-13-27(16-19)23(29)18-8-9-22(26-15-18)25-12-10-20-7-3-4-11-24-20/h3-4,7-9,11,15,17,19H,5-6,10,12-14,16H2,1-2H3,(H,25,26)
• InChIKey: XPXAGNMIJIBQAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.919165
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.561941
• LogD (pH = 7.4): 2.9306705
• Log P: 2.9368541
• 摩尔折射率: 115.4686 cm^3
• 极化性: 43.463547 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.22
• LOG S: -2.67
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 8