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

• ChemBase编号: 648510
• 分子式: C20H32N2O5
• 平均质量: 380.47848
• 单一同位素质量: 380.23112213
• SMILES: c1(CN2CCOCC2)c(OCC(CN2CCC(CC2)O)O)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)CN1CCOCC1)OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C20H32N2O5/c1-25-19-2-3-20(16(12-19)13-22-8-10-26-11-9-22)27-15-18(24)14-21-6-4-17(23)5-7-21/h2-3,12,17-18,23-24H,4-11,13-15H2,1H3
• InChIKey: NLAIXGGFHMOGDB-UHFFFAOYSA-N

名称和登记号

名称

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

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): -3.1525912
• LogD (pH = 7.4): -0.84048194
• Log P: 0.087168775
• 摩尔折射率: 104.3075 cm^3
• 极化性: 40.99856 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: 0.29
• LOG S: -0.2
• 极化表面积: 74.63 Å^2
• 可自由旋转的化学键: 7