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

• ChemBase编号: 687224
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: C1(C(=O)N(CCC2CCCCC2)CCC1)(CN1CC(C1)Oc1ccccc1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CC(C1)Oc1ccccc1)CCC1CCCCC1
• InChI: InChI=1S/C23H34N2O3/c26-22-23(27,13-7-14-25(22)15-12-19-8-3-1-4-9-19)18-24-16-21(17-24)28-20-10-5-2-6-11-20/h2,5-6,10-11,19,21,27H,1,3-4,7-9,12-18H2
• InChIKey: JOFFUAKFWKSOTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.442425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.771858
• LogD (pH = 7.4): 3.1662219
• Log P: 3.325362
• 摩尔折射率: 109.908 cm^3
• 极化性: 43.47957 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 4.02
• LOG S: -5.45
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 7