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

• ChemBase编号: 609239
• 分子式: C21H34N2O5
• 平均质量: 394.50506
• 单一同位素质量: 394.2467722
• SMILES: c1(CN2CCCOCC2)c(OCC(CN2CCC(CC2)O)O)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)CN1CCOCCC1)OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C21H34N2O5/c1-26-20-3-4-21(17(13-20)14-22-7-2-11-27-12-10-22)28-16-19(25)15-23-8-5-18(24)6-9-23/h3-4,13,18-19,24-25H,2,5-12,14-16H2,1H3
• InChIKey: DGIHYCXFIMQJCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.04588
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.3847327
• LogD (pH = 7.4): -1.0448647
• Log P: 0.14712851
• 摩尔折射率: 109.1729 cm^3
• 极化性: 42.836502 Å^3
• 极化表面积: 74.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.42
• LOG S: -2.28
• 极化表面积: 74.63 Å^2
• 可自由旋转的化学键: 8