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

• ChemBase编号: 667927
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: N1(CC(NC(=O)Cc2cnccc2)CCC1)Cc1ccc(CC(C)C)cc1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)Cc1cccnc1)C
• InChI: InChI=1S/C23H31N3O/c1-18(2)13-19-7-9-20(10-8-19)16-26-12-4-6-22(17-26)25-23(27)14-21-5-3-11-24-15-21/h3,5,7-11,15,18,22H,4,6,12-14,16-17H2,1-2H3,(H,25,27)
• InChIKey: SZYQSEFBJGXZTM-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-(pyridin-3-yl)acetamide
• IUPAC传统名: N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-2-(pyridin-3-yl)acetamide
• 别名: N-[1-(4-isobutylbenzyl)-3-piperidinyl]-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.455568
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.053393
• LogD (pH = 7.4): 2.897424
• Log P: 3.7083151
• 摩尔折射率: 110.5623 cm^3
• 极化性: 43.07179 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 4.03
• LOG S: -4.12
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6