3-hydroxy-1-(2-methoxyethyl)-3-[(3-phenoxyazetidin-1-yl)methyl]piperidin-2-one

• ChemBase编号: 603056
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: C1(C(=O)N(CCC1)CCOC)(CN1CC(C1)Oc1ccccc1)O
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN1CC(C1)Oc1ccccc1
• InChI: InChI=1S/C18H26N2O4/c1-23-11-10-20-9-5-8-18(22,17(20)21)14-19-12-16(13-19)24-15-6-3-2-4-7-15/h2-4,6-7,16,22H,5,8-14H2,1H3
• InChIKey: DMDRNECPYPCCQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-(2-methoxyethyl)-3-[(3-phenoxyazetidin-1-yl)methyl]piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-(2-methoxyethyl)-3-[(3-phenoxyazetidin-1-yl)methyl]piperidin-2-one
• 别名: 3-hydroxy-1-(2-methoxyethyl)-3-[(3-phenoxyazetidin-1-yl)methyl]piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.441762
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.75601524
• LogD (pH = 7.4): 0.6383482
• Log P: 0.7974882
• 摩尔折射率: 90.5285 cm^3
• 极化性: 35.70749 Å^3
• 极化表面积: 62.24 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: 0.91
• LOG S: -2.42
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 7