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

• ChemBase编号: 819686
• 分子式: C21H34N2O5
• 平均质量: 394.50506
• 单一同位素质量: 394.2467722
• SMILES: N1(CC(COc2c(cc(CN3CCCOCC3)cc2)OC)O)CCC(CC1)O
• Canonical SMILES: COc1cc(ccc1OCC(CN1CCC(CC1)O)O)CN1CCOCCC1
• InChI: InChI=1S/C21H34N2O5/c1-26-21-13-17(14-22-7-2-11-27-12-10-22)3-4-20(21)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: ACYZMUZJSDLOIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.045729
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.610753
• LogD (pH = 7.4): -1.147161
• Log P: 0.14712851
• 摩尔折射率: 109.1729 cm^3
• 极化性: 42.838688 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: 1.27
• LOG S: -2.15
• 极化表面积: 74.63 Å^2
• 可自由旋转的化学键: 8