N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(1-methylpiperidin-4-yl)propanamide

• ChemBase编号: 335388
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(CCC(CCC(=O)N[C@@H](Cc2ccccc2)CO)CC1)C
• Canonical SMILES: OC[C@H](Cc1ccccc1)NC(=O)CCC1CCN(CC1)C
• InChI: InChI=1S/C18H28N2O2/c1-20-11-9-15(10-12-20)7-8-18(22)19-17(14-21)13-16-5-3-2-4-6-16/h2-6,15,17,21H,7-14H2,1H3,(H,19,22)/t17-/m0/s1
• InChIKey: FXCKDXAFBWOWQK-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(1-methylpiperidin-4-yl)propanamide
• IUPAC传统名: N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(1-methylpiperidin-4-yl)propanamide
• 别名: N-[(1S)-1-benzyl-2-hydroxyethyl]-3-(1-methylpiperidin-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.033163
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6738795
• LogD (pH = 7.4): -0.34520707
• Log P: 1.695983
• 摩尔折射率: 89.5951 cm^3
• 极化性: 35.05454 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: 1.57
• LOG S: -2.76
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 7