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

• ChemBase编号: 372516
• 分子式: C19H30N2O4
• 平均质量: 350.4525
• 单一同位素质量: 350.22055745
• SMILES: N1(Cc2cc(OCCN3CCOCC3)ccc2)CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)Cc1cccc(c1)OCCN1CCOCC1
• InChI: InChI=1S/C19H30N2O4/c22-16-19(23)4-6-21(7-5-19)15-17-2-1-3-18(14-17)25-13-10-20-8-11-24-12-9-20/h1-3,14,22-23H,4-13,15-16H2
• InChIKey: WIRCTFGELMIKOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.807693
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5554886
• LogD (pH = 7.4): -0.6800914
• Log P: 0.10884168
• 摩尔折射率: 98.0637 cm^3
• 极化性: 38.471054 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: 6
• 质子供体: 2
• Log P: -0.43
• LOG S: -0.38
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 7