4-[2-methyl-6-(piperidin-3-yl)pyrimidin-4-yl]-1-[(3-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 590278
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(N2CC(=O)N(Cc3cc(ccc3)C)CC2)nc(nc(c1)C1CNCCC1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1=O)c1cc(nc(n1)C)C1CCCNC1
• InChI: InChI=1S/C22H29N5O/c1-16-5-3-6-18(11-16)14-27-10-9-26(15-22(27)28)21-12-20(24-17(2)25-21)19-7-4-8-23-13-19/h3,5-6,11-12,19,23H,4,7-10,13-15H2,1-2H3
• InChIKey: VBINHXPNWVGOEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-methyl-6-(piperidin-3-yl)pyrimidin-4-yl]-1-[(3-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[2-methyl-6-(piperidin-3-yl)pyrimidin-4-yl]-1-[(3-methylphenyl)methyl]piperazin-2-one
• 别名: 1-(3-methylbenzyl)-4-(2-methyl-6-piperidin-3-ylpyrimidin-4-yl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.464317
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.40741807
• LogD (pH = 7.4): 0.73649186
• Log P: 3.0019617
• 摩尔折射率: 112.3429 cm^3
• 极化性: 42.408134 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -3.28
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4