4-(hydroxymethyl)-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidin-4-ol

• ChemBase编号: 602659
• 分子式: C17H25NO3
• 平均质量: 291.3853
• 单一同位素质量: 291.18344367
• SMILES: N1(CC2Cc3c(OCC2)cccc3)CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H25NO3/c19-13-17(20)6-8-18(9-7-17)12-14-5-10-21-16-4-2-1-3-15(16)11-14/h1-4,14,19-20H,5-13H2
• InChIKey: JDRGLDALXPJYRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.807734
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.340124
• LogD (pH = 7.4): -0.82850385
• Log P: 0.93336743
• 摩尔折射率: 83.0661 cm^3
• 极化性: 32.49166 Å^3
• 极化表面积: 52.93 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: 4
• 质子供体: 2
• Log P: 1.64
• LOG S: -1.72
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 3