3-methyl-1-[1-(6-{[2-(pyridin-4-yl)ethyl]amino}pyridine-3-carbonyl)piperidin-3-yl]butan-1-one

• ChemBase编号: 686013
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: N1(C(=O)c2cnc(NCCc3ccncc3)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)NCCc1ccncc1)C
• InChI: InChI=1S/C23H30N4O2/c1-17(2)14-21(28)20-4-3-13-27(16-20)23(29)19-5-6-22(26-15-19)25-12-9-18-7-10-24-11-8-18/h5-8,10-11,15,17,20H,3-4,9,12-14,16H2,1-2H3,(H,25,26)
• InChIKey: VQWJTSBFPGLNAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[1-(6-{[2-(pyridin-4-yl)ethyl]amino}pyridine-3-carbonyl)piperidin-3-yl]butan-1-one
• IUPAC传统名: 3-methyl-1-[1-(6-{[2-(pyridin-4-yl)ethyl]amino}pyridine-3-carbonyl)piperidin-3-yl]butan-1-one
• 别名: 3-methyl-1-[1-({6-[(2-pyridin-4-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): 2.4884481
• LogD (pH = 7.4): 2.8993256
• Log P: 2.9070306
• 摩尔折射率: 116.0464 cm^3
• 极化性: 43.461628 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