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

• ChemBase编号: 864413
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C1(C(=O)N(CCc2ccccc2)CCC1)(CN(Cc1cc(O)ccc1)C)O
• Canonical SMILES: Oc1cccc(c1)CN(CC1(O)CCCN(C1=O)CCc1ccccc1)C
• InChI: InChI=1S/C22H28N2O3/c1-23(16-19-9-5-10-20(25)15-19)17-22(27)12-6-13-24(21(22)26)14-11-18-7-3-2-4-8-18/h2-5,7-10,15,25,27H,6,11-14,16-17H2,1H3
• InChIKey: UWSUCMANVCWDQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.464939
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.008302592
• LogD (pH = 7.4): 1.7551402
• Log P: 2.511999
• 摩尔折射率: 107.1927 cm^3
• 极化性: 41.565903 Å^3
• 极化表面积: 64.01 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: 4
• 质子供体: 2
• Log P: 2.54
• LOG S: -3.48
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7