3-hydroxy-3-{[(oxan-4-yl)amino]methyl}-1-(3-phenylpropyl)piperidin-2-one

• ChemBase编号: 685001
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C1(=O)C(CNC2CCOCC2)(O)CCCN1CCCc1ccccc1
• Canonical SMILES: O=C1N(CCCc2ccccc2)CCCC1(O)CNC1CCOCC1
• InChI: InChI=1S/C20H30N2O3/c23-19-20(24,16-21-18-9-14-25-15-10-18)11-5-13-22(19)12-4-8-17-6-2-1-3-7-17/h1-3,6-7,18,21,24H,4-5,8-16H2
• InChIKey: VYSTYVQYGIVJNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-{[(oxan-4-yl)amino]methyl}-1-(3-phenylpropyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-[(oxan-4-ylamino)methyl]-1-(3-phenylpropyl)piperidin-2-one
• 别名: 3-hydroxy-1-(3-phenylpropyl)-3-[(tetrahydro-2H-pyran-4-ylamino)methyl]piperidin-2-one

理论计算性质

Provided by Chembridge

• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: 1.36
• LOG S: -2.89

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.458372
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8126887
• LogD (pH = 7.4): -0.65836394
• Log P: 1.3480132
• 摩尔折射率: 98.381 cm^3
• 极化性: 38.69804 Å^3
• 极化表面积: 61.8 Å^2