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

• ChemBase编号: 532270
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: C1(=O)C(O)(CNCC2CCOCC2)CCCN1CCCc1ccccc1
• Canonical SMILES: O=C1N(CCCc2ccccc2)CCCC1(O)CNCC1CCOCC1
• InChI: InChI=1S/C21H32N2O3/c24-20-21(25,17-22-16-19-9-14-26-15-10-19)11-5-13-23(20)12-4-8-18-6-2-1-3-7-18/h1-3,6-7,19,22,25H,4-5,8-17H2
• InChIKey: MZSJTOUPUVAKER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.46576
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3902911
• LogD (pH = 7.4): -0.46722692
• Log P: 1.8086139
• 摩尔折射率: 103.199 cm^3
• 极化性: 40.539566 Å^3
• 极化表面积: 61.8 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: 2
• Log P: 1.63
• LOG S: -3.22
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 8