methyl 4-[(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)carbamoyl]butanoate

• ChemBase编号: 674216
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: N1(CC(NC(=O)CCCC(=O)OC)CCC1)Cc1ccc(CC(C)C)cc1
• Canonical SMILES: COC(=O)CCCC(=O)NC1CCCN(C1)Cc1ccc(cc1)CC(C)C
• InChI: InChI=1S/C22H34N2O3/c1-17(2)14-18-9-11-19(12-10-18)15-24-13-5-6-20(16-24)23-21(25)7-4-8-22(26)27-3/h9-12,17,20H,4-8,13-16H2,1-3H3,(H,23,25)
• InChIKey: CUWKFKFSBNWJJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)carbamoyl]butanoate
• IUPAC传统名: methyl 4-[(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)carbamoyl]butanoate
• 别名: methyl 5-{[1-(4-isobutylbenzyl)-3-piperidinyl]amino}-5-oxopentanoate

理论计算性质

JChem

• Acid pKa: 15.691879
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9111363
• LogD (pH = 7.4): 2.6846473
• Log P: 3.5069733
• 摩尔折射率: 108.2607 cm^3
• 极化性: 42.482918 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.65
• LOG S: -4.18
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8