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

• ChemBase编号: 360695
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: C1(=O)C(O)(CNCC2(CCN(CC2)C)O)CCCN1CCCc1ccccc1
• Canonical SMILES: CN1CCC(CC1)(O)CNCC1(O)CCCN(C1=O)CCCc1ccccc1
• InChI: InChI=1S/C22H35N3O3/c1-24-15-11-21(27,12-16-24)17-23-18-22(28)10-6-14-25(20(22)26)13-5-9-19-7-3-2-4-8-19/h2-4,7-8,23,27-28H,5-6,9-18H2,1H3
• InChIKey: IZCREEYUTYABJC-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-(3-phenylpropyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-({[(4-hydroxy-1-methylpiperidin-4-yl)methyl]amino}methyl)-1-(3-phenylpropyl)piperidin-2-one
• 别名: 3-hydroxy-3-({[(4-hydroxy-1-methylpiperidin-4-yl)methyl]amino}methyl)-1-(3-phenylpropyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.449218
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -5.191421
• LogD (pH = 7.4): -2.1408467
• Log P: 0.6472998
• 摩尔折射率: 111.5385 cm^3
• 极化性: 43.835594 Å^3
• 极化表面积: 76.04 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: 5
• 质子供体: 3
• Log P: 0.74
• LOG S: -2.67
• 极化表面积: 76.04 Å^2
• 可自由旋转的化学键: 8