(2S)-N-[(1-benzylpiperidin-4-yl)methyl]-2-hydroxy-N-methyl-2-phenylacetamide

• ChemBase编号: 749911
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: C(=O)(N(CC1CCN(Cc2ccccc2)CC1)C)[C@H](c1ccccc1)O
• Canonical SMILES: CN(C(=O)[C@H](c1ccccc1)O)CC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C22H28N2O2/c1-23(22(26)21(25)20-10-6-3-7-11-20)16-19-12-14-24(15-13-19)17-18-8-4-2-5-9-18/h2-11,19,21,25H,12-17H2,1H3/t21-/m0/s1
• InChIKey: XELTUBUGKFKWMY-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[(1-benzylpiperidin-4-yl)methyl]-2-hydroxy-N-methyl-2-phenylacetamide
• IUPAC传统名: (2S)-N-[(1-benzylpiperidin-4-yl)methyl]-2-hydroxy-N-methyl-2-phenylacetamide
• 别名: (2S)-N-[(1-benzyl-4-piperidinyl)methyl]-2-hydroxy-N-methyl-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 12.452837
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.44666353
• LogD (pH = 7.4): 1.1523571
• Log P: 2.748125
• 摩尔折射率: 105.2011 cm^3
• 极化性: 40.972446 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.03
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6