2-[methyl(pyridin-3-ylmethyl)amino]-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)acetamide

• ChemBase编号: 575163
• 分子式: C25H36N4O
• 平均质量: 408.57954
• 单一同位素质量: 408.28891179
• SMILES: N1(CC(NC(=O)CN(Cc2cnccc2)C)CCC1)Cc1ccc(CC(C)C)cc1
• Canonical SMILES: CN(Cc1cccnc1)CC(=O)NC1CCCN(C1)Cc1ccc(cc1)CC(C)C
• InChI: InChI=1S/C25H36N4O/c1-20(2)14-21-8-10-22(11-9-21)17-29-13-5-7-24(18-29)27-25(30)19-28(3)16-23-6-4-12-26-15-23/h4,6,8-12,15,20,24H,5,7,13-14,16-19H2,1-3H3,(H,27,30)
• InChIKey: QYLDHOQFEWOSEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(pyridin-3-ylmethyl)amino]-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)acetamide
• IUPAC传统名: 2-[methyl(pyridin-3-ylmethyl)amino]-N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)acetamide
• 别名: N~1~-[1-(4-isobutylbenzyl)-3-piperidinyl]-N~2~-methyl-N~2~-(3-pyridinylmethyl)glycinamide

理论计算性质

JChem

• Acid pKa: 15.360805
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.026869493
• LogD (pH = 7.4): 2.6463158
• Log P: 3.4899468
• 摩尔折射率: 123.882 cm^3
• 极化性: 48.28453 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.56
• LOG S: -2.83
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 8