N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetamide

• ChemBase编号: 744737
• 分子式: C23H30N6O
• 平均质量: 406.5239
• 单一同位素质量: 406.24810961
• SMILES: c12n(ncn1)cc(cn2)CC(=O)NC1CN(Cc2ccc(CC(C)C)cc2)CCC1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)Cc1cnc2n(c1)ncn2)C
• InChI: InChI=1S/C23H30N6O/c1-17(2)10-18-5-7-19(8-6-18)13-28-9-3-4-21(15-28)27-22(30)11-20-12-24-23-25-16-26-29(23)14-20/h5-8,12,14,16-17,21H,3-4,9-11,13,15H2,1-2H3,(H,27,30)
• InChIKey: CENOSECSXOVXMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetamide
• IUPAC传统名: N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetamide
• 别名: N-[1-(4-isobutylbenzyl)-3-piperidinyl]-2-[1,2,4]triazolo[1,5-a]pyrimidin-6-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.158071
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.599304
• LogD (pH = 7.4): 2.3716273
• Log P: 3.1652944
• 摩尔折射率: 130.2661 cm^3
• 极化性: 45.13164 Å^3
• 极化表面积: 75.42 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: 6
• 质子供体: 1
• Log P: 3.28
• LOG S: -3.99
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 6