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

• ChemBase编号: 660645
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: C1(=O)C(O)(CNCC2(CCN(CC2)C)O)CCCN1CCc1ccccc1
• Canonical SMILES: CN1CCC(CC1)(O)CNCC1(O)CCCN(C1=O)CCc1ccccc1
• InChI: InChI=1S/C21H33N3O3/c1-23-14-10-20(26,11-15-23)16-22-17-21(27)9-5-12-24(19(21)25)13-8-18-6-3-2-4-7-18/h2-4,6-7,22,26-27H,5,8-17H2,1H3
• InChIKey: FULCCGYOEUESDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.449128
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.6359897
• LogD (pH = 7.4): -2.5854154
• Log P: 0.20273118
• 摩尔折射率: 106.9375 cm^3
• 极化性: 41.993908 Å^3
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.31
• LOG S: -3.51
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 7