2-{4-[(3-ethyl-3-hydroxypiperidin-1-yl)methyl]phenoxy}-1-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 659858
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: N1(C(=O)COc2ccc(CN3CC(O)(CCC3)CC)cc2)CCOCC1
• Canonical SMILES: CCC1(O)CCCN(C1)Cc1ccc(cc1)OCC(=O)N1CCOCC1
• InChI: InChI=1S/C20H30N2O4/c1-2-20(24)8-3-9-21(16-20)14-17-4-6-18(7-5-17)26-15-19(23)22-10-12-25-13-11-22/h4-7,24H,2-3,8-16H2,1H3
• InChIKey: MQXGMFJNMGBVNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3-ethyl-3-hydroxypiperidin-1-yl)methyl]phenoxy}-1-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 2-{4-[(3-ethyl-3-hydroxypiperidin-1-yl)methyl]phenoxy}-1-(morpholin-4-yl)ethanone
• 别名: 3-ethyl-1-[4-(2-morpholin-4-yl-2-oxoethoxy)benzyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.415754
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9273425
• LogD (pH = 7.4): -0.3015365
• Log P: 1.2354252
• 摩尔折射率: 100.5043 cm^3
• 极化性: 39.378452 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: 1.24
• LOG S: -2.9
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6