1-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 775844
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1(C(=O)CN2CCC(c3ncc(cc3)C)(CC2)O)c2c(OCC1)cccc2
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)CC(=O)N1CCOc2c1cccc2
• InChI: InChI=1S/C21H25N3O3/c1-16-6-7-19(22-14-16)21(26)8-10-23(11-9-21)15-20(25)24-12-13-27-18-5-3-2-4-17(18)24/h2-7,14,26H,8-13,15H2,1H3
• InChIKey: DVUSFUPRTYOVJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)-2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]ethanone
• 别名: 1-[2-(2,3-dihydro-4H-1,4-benzoxazin-4-yl)-2-oxoethyl]-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.399219
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.03880386
• LogD (pH = 7.4): 1.2038127
• Log P: 1.2852253
• 摩尔折射率: 102.6989 cm^3
• 极化性: 39.92077 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.07
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3