2-hydroxy-3-(2-methylphenoxy)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 545181
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: C(=O)(N1CCC(CN2CCOCC2)CC1)C(COc1c(C)cccc1)O
• Canonical SMILES: O=C(N1CCC(CC1)CN1CCOCC1)C(COc1ccccc1C)O
• InChI: InChI=1S/C20H30N2O4/c1-16-4-2-3-5-19(16)26-15-18(23)20(24)22-8-6-17(7-9-22)14-21-10-12-25-13-11-21/h2-5,17-18,23H,6-15H2,1H3
• InChIKey: MAMINJWYEUYDPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-3-(2-methylphenoxy)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 2-hydroxy-3-(2-methylphenoxy)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
• 别名: 3-(2-methylphenoxy)-1-[4-(4-morpholinylmethyl)-1-piperidinyl]-1-oxo-2-propanol

理论计算性质

JChem

• Acid pKa: 12.380066
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1017756
• LogD (pH = 7.4): 0.6425929
• Log P: 1.2381495
• 摩尔折射率: 100.6438 cm^3
• 极化性: 39.308357 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.41
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6