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

• ChemBase编号: 778540
• 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)CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H24N2O4/c20-13-17(22)6-3-7-19(12-17)16(21)11-18-8-9-23-15-5-2-1-4-14(15)10-18/h1-2,4-5,20,22H,3,6-13H2
• InChIKey: QPWYLXVWVWEIAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-hydroxy-3-(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-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]ethanone
• 别名: 1-(2,3-dihydro-1,4-benzoxazepin-4(5H)-ylacetyl)-3-(hydroxymethyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 13.559746
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.201409
• LogD (pH = 7.4): -0.32484904
• Log P: -0.28703156
• 摩尔折射率: 86.4805 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: 0.34
• LOG S: -3.14
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 3