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

• ChemBase编号: 783464
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: C1(=O)C(O)(CNCc2cc(ccc2)C)CCCN1CCc1ccccc1
• Canonical SMILES: Cc1cccc(c1)CNCC1(O)CCCN(C1=O)CCc1ccccc1
• InChI: InChI=1S/C22H28N2O2/c1-18-7-5-10-20(15-18)16-23-17-22(26)12-6-13-24(21(22)25)14-11-19-8-3-2-4-9-19/h2-5,7-10,15,23,26H,6,11-14,16-17H2,1H3
• InChIKey: GXLBIIHSDVEAOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.452483
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.23571594
• LogD (pH = 7.4): 1.8181124
• Log P: 3.180153
• 摩尔折射率: 104.9583 cm^3
• 极化性: 40.899063 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 3.28
• LOG S: -4.57
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7