1-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethan-1-one

• ChemBase编号: 341604
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: N1(C(=O)CN2C[C@H]([C@@](CC2)(CCOC)O)C)c2c(OCC1)cccc2
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)CC(=O)N1CCOc2c1cccc2
• InChI: InChI=1S/C19H28N2O4/c1-15-13-20(9-7-19(15,23)8-11-24-2)14-18(22)21-10-12-25-17-6-4-3-5-16(17)21/h3-6,15,23H,7-14H2,1-2H3/t15-,19-/m1/s1
• InChIKey: IHHLMICGCXPEGR-DNVCBOLYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethan-1-one
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]ethanone
• 别名: (3R*,4R*)-1-[2-(2,3-dihydro-4H-1,4-benzoxazin-4-yl)-2-oxoethyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.405253
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.273455
• LogD (pH = 7.4): 0.18095969
• Log P: 0.37146062
• 摩尔折射率: 95.8993 cm^3
• 极化性: 37.53245 Å^3
• 极化表面积: 62.24 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: 1
• Log P: 1.59
• LOG S: -3.1
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 5