5-[(3-hydroxypiperidin-1-yl)methyl]-N-[(1-phenylcyclohexyl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 641148
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: c1(noc(c1)CN1CC(O)CCC1)C(=O)NCC1(c2ccccc2)CCCCC1
• Canonical SMILES: OC1CCCN(C1)Cc1onc(c1)C(=O)NCC1(CCCCC1)c1ccccc1
• InChI: InChI=1S/C23H31N3O3/c27-19-10-7-13-26(15-19)16-20-14-21(25-29-20)22(28)24-17-23(11-5-2-6-12-23)18-8-3-1-4-9-18/h1,3-4,8-9,14,19,27H,2,5-7,10-13,15-17H2,(H,24,28)
• InChIKey: QEETZUBLTUJKTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-hydroxypiperidin-1-yl)methyl]-N-[(1-phenylcyclohexyl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-[(3-hydroxypiperidin-1-yl)methyl]-N-[(1-phenylcyclohexyl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(3-hydroxy-1-piperidinyl)methyl]-N-[(1-phenylcyclohexyl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.205322
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5971578
• LogD (pH = 7.4): 2.928398
• Log P: 3.0609064
• 摩尔折射率: 113.2649 cm^3
• 极化性: 43.374973 Å^3
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.63
• LOG S: -4.3
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6