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

• ChemBase编号: 595235
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: N1(Cc2ccc(cc2)OCCN2CCOCC2)CCC(CC1)C(O)C
• Canonical SMILES: CC(C1CCN(CC1)Cc1ccc(cc1)OCCN1CCOCC1)O
• InChI: InChI=1S/C20H32N2O3/c1-17(23)19-6-8-22(9-7-19)16-18-2-4-20(5-3-18)25-15-12-21-10-13-24-14-11-21/h2-5,17,19,23H,6-16H2,1H3
• InChIKey: YKNPEZSNBIXNRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.265403
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.386727
• LogD (pH = 7.4): 0.4599465
• Log P: 1.7523508
• 摩尔折射率: 101.1186 cm^3
• 极化性: 39.690067 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -1.76
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7