N-(1-{[2-(naphthalen-1-yl)pyrimidin-5-yl]methyl}piperidin-3-yl)acetamide

• ChemBase编号: 634314
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c1(c2c3c(ccc2)cccc3)ncc(CN2CC(NC(=O)C)CCC2)cn1
• Canonical SMILES: CC(=O)NC1CCCN(C1)Cc1cnc(nc1)c1cccc2c1cccc2
• InChI: InChI=1S/C22H24N4O/c1-16(27)25-19-8-5-11-26(15-19)14-17-12-23-22(24-13-17)21-10-4-7-18-6-2-3-9-20(18)21/h2-4,6-7,9-10,12-13,19H,5,8,11,14-15H2,1H3,(H,25,27)
• InChIKey: GASZFAOMVOKSPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[2-(naphthalen-1-yl)pyrimidin-5-yl]methyl}piperidin-3-yl)acetamide
• IUPAC传统名: N-(1-{[2-(naphthalen-1-yl)pyrimidin-5-yl]methyl}piperidin-3-yl)acetamide
• 别名: N-(1-{[2-(1-naphthyl)pyrimidin-5-yl]methyl}piperidin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.568475
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9091899
• LogD (pH = 7.4): 2.5239651
• Log P: 2.8450546
• 摩尔折射率: 117.7311 cm^3
• 极化性: 43.12466 Å^3
• 极化表面积: 58.12 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: 2.4
• LOG S: -3.88
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4