(2R,6S)-1-[2-(3-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-2,6-dimethylpiperidine

• ChemBase编号: 677223
• 分子式: C19H24N2O4
• 平均质量: 344.40486
• 单一同位素质量: 344.17360726
• SMILES: c1(C(=O)N2[C@H](CCC[C@H]2C)C)nc(oc1)COc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OCc1occ(n1)C(=O)N1[C@H](C)CCC[C@@H]1C
• InChI: InChI=1S/C19H24N2O4/c1-13-6-4-7-14(2)21(13)19(22)17-11-25-18(20-17)12-24-16-9-5-8-15(10-16)23-3/h5,8-11,13-14H,4,6-7,12H2,1-3H3/t13-,14+
• InChIKey: GDMSFNPGZMDZRN-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-1-[2-(3-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-2,6-dimethylpiperidine
• IUPAC传统名: (2R,6S)-1-[2-(3-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-2,6-dimethylpiperidine
• 别名: (2R*,6S*)-1-({2-[(3-methoxyphenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-2,6-dimethylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7647932
• LogD (pH = 7.4): 2.7647932
• Log P: 2.7647932
• 摩尔折射率: 93.1128 cm^3
• 极化性: 35.963535 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.18
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 4