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

• ChemBase编号: 613582
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C1(C(=O)N(CCc2ccccc2)CCC1)(CN(C1CCOCC1)C)O
• Canonical SMILES: CN(C1CCOCC1)CC1(O)CCCN(C1=O)CCc1ccccc1
• InChI: InChI=1S/C20H30N2O3/c1-21(18-9-14-25-15-10-18)16-20(24)11-5-12-22(19(20)23)13-8-17-6-3-2-4-7-17/h2-4,6-7,18,24H,5,8-16H2,1H3
• InChIKey: JXNWUWWGMQEOOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.456675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1386602
• LogD (pH = 7.4): -1.0062169
• Log P: 1.2864923
• 摩尔折射率: 99.0747 cm^3
• 极化性: 38.69787 Å^3
• 极化表面积: 53.01 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: 1.74
• LOG S: -1.85
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6