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

• ChemBase编号: 510333
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: C(=O)(N[C@H]([C@@H](c1ccccc1)O)C)CC1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N[C@H]([C@@H](c1ccccc1)O)C
• InChI: InChI=1S/C18H28N2O2/c1-3-20-11-9-15(10-12-20)13-17(21)19-14(2)18(22)16-7-5-4-6-8-16/h4-8,14-15,18,22H,3,9-13H2,1-2H3,(H,19,21)/t14-,18-/m0/s1
• InChIKey: IADGDGNXLHFYLO-KSSFIOAISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.867552
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4882714
• LogD (pH = 7.4): 0.081983775
• Log P: 1.7361362
• 摩尔折射率: 89.4065 cm^3
• 极化性: 35.05012 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: 1.94
• LOG S: -3.08
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6