3-(1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperidin-4-yl)-N-phenylpropanamide

• ChemBase编号: 605017
• 分子式: C26H30N4O
• 平均质量: 414.5426
• 单一同位素质量: 414.2419616
• SMILES: c1(ncc(CN2CCC(CCC(=O)Nc3ccccc3)CC2)cn1)c1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1)CCC1CCN(CC1)Cc1cnc(nc1)c1ccccc1C
• InChI: InChI=1S/C26H30N4O/c1-20-7-5-6-10-24(20)26-27-17-22(18-28-26)19-30-15-13-21(14-16-30)11-12-25(31)29-23-8-3-2-4-9-23/h2-10,17-18,21H,11-16,19H2,1H3,(H,29,31)
• InChIKey: WBXYLYDBWDFHMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperidin-4-yl)-N-phenylpropanamide
• IUPAC传统名: 3-(1-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}piperidin-4-yl)-N-phenylpropanamide
• 别名: 3-(1-{[2-(2-methylphenyl)-5-pyrimidinyl]methyl}-4-piperidinyl)-N-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 14.203859
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0407028
• LogD (pH = 7.4): 3.8141203
• Log P: 4.9897556
• 摩尔折射率: 137.5526 cm^3
• 极化性: 48.78158 Å^3
• 极化表面积: 58.12 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: 4.0
• LOG S: -5.85
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7