3-{[3-(2-ethylphenoxy)azetidin-1-yl]methyl}-3-hydroxy-1-(2-phenylethyl)piperidin-2-one

• ChemBase编号: 670556
• 分子式: C25H32N2O3
• 平均质量: 408.53318
• 单一同位素质量: 408.24129289
• SMILES: C1(C(=O)N(CCc2ccccc2)CCC1)(CN1CC(Oc2c(CC)cccc2)C1)O
• Canonical SMILES: CCc1ccccc1OC1CN(C1)CC1(O)CCCN(C1=O)CCc1ccccc1
• InChI: InChI=1S/C25H32N2O3/c1-2-21-11-6-7-12-23(21)30-22-17-26(18-22)19-25(29)14-8-15-27(24(25)28)16-13-20-9-4-3-5-10-20/h3-7,9-12,22,29H,2,8,13-19H2,1H3
• InChIKey: WIXSLMAOLTTZBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(2-ethylphenoxy)azetidin-1-yl]methyl}-3-hydroxy-1-(2-phenylethyl)piperidin-2-one
• IUPAC传统名: 3-{[3-(2-ethylphenoxy)azetidin-1-yl]methyl}-3-hydroxy-1-(2-phenylethyl)piperidin-2-one
• 别名: 3-{[3-(2-ethylphenoxy)azetidin-1-yl]methyl}-3-hydroxy-1-(2-phenylethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.442331
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2772706
• LogD (pH = 7.4): 3.6612341
• Log P: 3.815588
• 摩尔折射率: 118.4948 cm^3
• 极化性: 46.363274 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.09
• LOG S: -5.67
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8