3-{1-[5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-3-yl}propan-1-ol

• ChemBase编号: 523970
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: c1(C(=O)N2CC(CCC2)CCCO)noc(c1)COc1cc(c(cc1)C)C
• Canonical SMILES: OCCCC1CCCN(C1)C(=O)c1noc(c1)COc1ccc(c(c1)C)C
• InChI: InChI=1S/C21H28N2O4/c1-15-7-8-18(11-16(15)2)26-14-19-12-20(22-27-19)21(25)23-9-3-5-17(13-23)6-4-10-24/h7-8,11-12,17,24H,3-6,9-10,13-14H2,1-2H3
• InChIKey: IFCZLSFZCZVRTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-3-yl}propan-1-ol
• IUPAC传统名: 3-{1-[5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-3-yl}propan-1-ol
• 别名: 3-[1-({5-[(3,4-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)-3-piperidinyl]-1-propanol

理论计算性质

JChem

• Acid pKa: 16.785685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2030773
• LogD (pH = 7.4): 3.2030773
• Log P: 3.2030773
• 摩尔折射率: 104.7798 cm^3
• 极化性: 39.43368 Å^3
• 极化表面积: 75.8 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: 5
• 质子供体: 1
• Log P: 2.52
• LOG S: -5.07
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 7