5-[(4-benzylpiperidin-1-yl)methyl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 725710
• 分子式: C22H29N5O3
• 平均质量: 411.49736
• 单一同位素质量: 411.22703981
• SMILES: c1(noc(c1)CN1CCC(Cc2ccccc2)CC1)C(=O)NCCN1C(=O)NCC1
• Canonical SMILES: O=C1NCCN1CCNC(=O)c1noc(c1)CN1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C22H29N5O3/c28-21(23-8-12-27-13-9-24-22(27)29)20-15-19(30-25-20)16-26-10-6-18(7-11-26)14-17-4-2-1-3-5-17/h1-5,15,18H,6-14,16H2,(H,23,28)(H,24,29)
• InChIKey: QXXAIDDMCCZLEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-benzylpiperidin-1-yl)methyl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(4-benzylpiperidin-1-yl)methyl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-benzylpiperidin-1-yl)methyl]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.105503
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.72785425
• LogD (pH = 7.4): 0.9393753
• Log P: 1.3392581
• 摩尔折射率: 114.8046 cm^3
• 极化性: 43.20862 Å^3
• 极化表面积: 90.71 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: 5
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.98
• 极化表面积: 90.71 Å^2
• 可自由旋转的化学键: 8