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

• ChemBase编号: 445972
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1(C(=O)c2cnc(NCc3ccncc3)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)NCc1ccncc1)C
• InChI: InChI=1S/C22H28N4O2/c1-16(2)12-20(27)19-4-3-11-26(15-19)22(28)18-5-6-21(25-14-18)24-13-17-7-9-23-10-8-17/h5-10,14,16,19H,3-4,11-13,15H2,1-2H3,(H,24,25)
• InChIKey: VSZVHTQUKNIPHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(1-{6-[(pyridin-4-ylmethyl)amino]pyridine-3-carbonyl}piperidin-3-yl)butan-1-one
• IUPAC传统名: 3-methyl-1-(1-{6-[(pyridin-4-ylmethyl)amino]pyridine-3-carbonyl}piperidin-3-yl)butan-1-one
• 别名: 3-methyl-1-[1-({6-[(pyridin-4-ylmethyl)amino]pyridin-3-yl}carbonyl)piperidin-3-yl]butan-1-one

理论计算性质

JChem

• Acid pKa: 19.013746
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3915958
• LogD (pH = 7.4): 2.6150422
• Log P: 2.6183693
• 摩尔折射率: 111.2914 cm^3
• 极化性: 41.695435 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: 1.66
• LOG S: -2.09
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 7