{1-[(2S)-oxolane-2-carbonyl]-4-(2-phenoxyethyl)piperidin-4-yl}methanol

• ChemBase编号: 472346
• 分子式: C19H27NO4
• 平均质量: 333.42198
• 单一同位素质量: 333.19400835
• SMILES: C(=O)(N1CCC(CC1)(CO)CCOc1ccccc1)[C@H]1OCCC1
• Canonical SMILES: OCC1(CCOc2ccccc2)CCN(CC1)C(=O)[C@@H]1CCCO1
• InChI: InChI=1S/C19H27NO4/c21-15-19(10-14-23-16-5-2-1-3-6-16)8-11-20(12-9-19)18(22)17-7-4-13-24-17/h1-3,5-6,17,21H,4,7-15H2/t17-/m0/s1
• InChIKey: GADUAMOYPWLGJJ-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: {1-[(2S)-oxolane-2-carbonyl]-4-(2-phenoxyethyl)piperidin-4-yl}methanol
• IUPAC传统名: {1-[(2S)-oxolane-2-carbonyl]-4-(2-phenoxyethyl)piperidin-4-yl}methanol
• 别名: {4-(2-phenoxyethyl)-1-[(2S)-tetrahydrofuran-2-ylcarbonyl]piperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.1017275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3593988
• LogD (pH = 7.4): 1.3593988
• Log P: 1.3593988
• 摩尔折射率: 91.729 cm^3
• 极化性: 36.01666 Å^3
• 极化表面积: 59.0 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: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.71
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 6