3-(hydroxymethyl)-1-({2-[3-(morpholin-4-yl)propoxy]phenyl}methyl)piperidin-3-ol

• ChemBase编号: 741359
• 分子式: C20H32N2O4
• 平均质量: 364.47908
• 单一同位素质量: 364.23620751
• SMILES: N1(Cc2c(OCCCN3CCOCC3)cccc2)CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)Cc1ccccc1OCCCN1CCOCC1
• InChI: InChI=1S/C20H32N2O4/c23-17-20(24)7-3-8-22(16-20)15-18-5-1-2-6-19(18)26-12-4-9-21-10-13-25-14-11-21/h1-2,5-6,23-24H,3-4,7-17H2
• InChIKey: JHAKGCAUZANMQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-1-({2-[3-(morpholin-4-yl)propoxy]phenyl}methyl)piperidin-3-ol
• IUPAC传统名: 3-(hydroxymethyl)-1-({2-[3-(morpholin-4-yl)propoxy]phenyl}methyl)piperidin-3-ol
• 别名: 3-(hydroxymethyl)-1-[2-(3-morpholin-4-ylpropoxy)benzyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.575176
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.4383483
• LogD (pH = 7.4): -0.2779656
• Log P: 0.6262044
• 摩尔折射率: 102.7083 cm^3
• 极化性: 40.31121 Å^3
• 极化表面积: 65.4 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: 6
• 质子供体: 2
• Log P: 0.41
• LOG S: -1.2
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 8