4-hydroxy-N-[(2S)-1-methoxy-3-phenylpropan-2-yl]-1-methylpiperidine-4-carboxamide

• ChemBase编号: 838920
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: C(=O)(C1(CCN(CC1)C)O)N[C@@H](Cc1ccccc1)COC
• Canonical SMILES: COC[C@@H](NC(=O)C1(O)CCN(CC1)C)Cc1ccccc1
• InChI: InChI=1S/C17H26N2O3/c1-19-10-8-17(21,9-11-19)16(20)18-15(13-22-2)12-14-6-4-3-5-7-14/h3-7,15,21H,8-13H2,1-2H3,(H,18,20)/t15-/m0/s1
• InChIKey: VTEXMCNMASOTAC-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[(2S)-1-methoxy-3-phenylpropan-2-yl]-1-methylpiperidine-4-carboxamide
• IUPAC传统名: 4-hydroxy-N-[(2S)-1-methoxy-3-phenylpropan-2-yl]-1-methylpiperidine-4-carboxamide
• 别名: N-[(1S)-1-benzyl-2-methoxyethyl]-4-hydroxy-1-methylpiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.6907
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1116433
• LogD (pH = 7.4): -0.3440377
• Log P: 0.65701884
• 摩尔折射率: 86.637 cm^3
• 极化性: 33.902462 Å^3
• 极化表面积: 61.8 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: 4
• 质子供体: 2
• Log P: 0.9
• LOG S: -2.2
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6