N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2-[1-(propan-2-yl)piperidin-4-yl]acetamide

• ChemBase编号: 564312
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1(CCC(CC(=O)N[C@H]([C@@H](c2ccccc2)O)C)CC1)C(C)C
• Canonical SMILES: C[C@@H]([C@@H](c1ccccc1)O)NC(=O)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C19H30N2O2/c1-14(2)21-11-9-16(10-12-21)13-18(22)20-15(3)19(23)17-7-5-4-6-8-17/h4-8,14-16,19,23H,9-13H2,1-3H3,(H,20,22)/t15-,19-/m0/s1
• InChIKey: VTHPJLLUICKFRX-KXBFYZLASA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2-[1-(propan-2-yl)piperidin-4-yl]acetamide
• IUPAC传统名: N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2-(1-isopropylpiperidin-4-yl)acetamide
• 别名: N-[(1S,2R)-2-hydroxy-1-methyl-2-phenylethyl]-2-(1-isopropyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.867853
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1819867
• LogD (pH = 7.4): 0.228134
• Log P: 2.1527112
• 摩尔折射率: 93.8253 cm^3
• 极化性: 36.8938 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 2.29
• LOG S: -3.48
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6