1-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase编号: 463920
• 分子式: C17H24N2O4
• 平均质量: 320.38346
• 单一同位素质量: 320.17360726
• SMILES: N1(C(=O)CN2Cc3c(OCC2)cccc3)CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H24N2O4/c20-13-17(22)5-7-19(8-6-17)16(21)12-18-9-10-23-15-4-2-1-3-14(15)11-18/h1-4,20,22H,5-13H2
• InChIKey: BRLBVAARJBYAOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.806467
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.870582
• LogD (pH = 7.4): -0.80751926
• Log P: -0.7444345
• 摩尔折射率: 86.7013 cm^3
• 极化性: 33.79546 Å^3
• 极化表面积: 73.24 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: 2
• Log P: 0.43
• LOG S: -1.9
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 3