N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-3-(1,2-oxazolidin-2-yl)propanamide

• ChemBase编号: 610114
• 分子式: C22H35N3O2
• 平均质量: 373.5322
• 单一同位素质量: 373.27292738
• SMILES: N1(CC(NC(=O)CCN2OCCC2)CCC1)Cc1ccc(CC(C)C)cc1
• Canonical SMILES: CC(Cc1ccc(cc1)CN1CCCC(C1)NC(=O)CCN1CCCO1)C
• InChI: InChI=1S/C22H35N3O2/c1-18(2)15-19-6-8-20(9-7-19)16-24-11-3-5-21(17-24)23-22(26)10-13-25-12-4-14-27-25/h6-9,18,21H,3-5,10-17H2,1-2H3,(H,23,26)
• InChIKey: QEQICQUZFMQMII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-3-(1,2-oxazolidin-2-yl)propanamide
• IUPAC传统名: N-(1-{[4-(2-methylpropyl)phenyl]methyl}piperidin-3-yl)-3-(1,2-oxazolidin-2-yl)propanamide
• 别名: N-[1-(4-isobutylbenzyl)-3-piperidinyl]-3-(2-isoxazolidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.763373
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.12565999
• LogD (pH = 7.4): 1.8993311
• Log P: 2.7216587
• 摩尔折射率: 109.9743 cm^3
• 极化性: 43.214367 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.49
• LOG S: -2.41
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7