1-{2-hydroxy-3-[3-(1,2-oxazolidin-2-ylmethyl)phenoxy]propyl}piperidin-4-ol

• ChemBase编号: 856048
• 分子式: C18H28N2O4
• 平均质量: 336.42592
• 单一同位素质量: 336.20490739
• SMILES: N1(OCCC1)Cc1cc(OCC(CN2CCC(CC2)O)O)ccc1
• Canonical SMILES: OC(CN1CCC(CC1)O)COc1cccc(c1)CN1CCCO1
• InChI: InChI=1S/C18H28N2O4/c21-16-5-8-19(9-6-16)13-17(22)14-23-18-4-1-3-15(11-18)12-20-7-2-10-24-20/h1,3-4,11,16-17,21-22H,2,5-10,12-14H2
• InChIKey: RVRONVOLLLYWNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-hydroxy-3-[3-(1,2-oxazolidin-2-ylmethyl)phenoxy]propyl}piperidin-4-ol
• IUPAC传统名: 1-{2-hydroxy-3-[3-(1,2-oxazolidin-2-ylmethyl)phenoxy]propyl}piperidin-4-ol
• 别名: 1-{2-hydroxy-3-[3-(2-isoxazolidinylmethyl)phenoxy]propyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.045899
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7383766
• LogD (pH = 7.4): -0.96580166
• Log P: -0.03515969
• 摩尔折射率: 92.6184 cm^3
• 极化性: 36.6314 Å^3
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.66
• LOG S: -0.96
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 7