(2S)-N-{[1-(dimethylamino)cyclohexyl]methyl}-2-hydroxy-3-phenylpropanamide

• ChemBase编号: 462592
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: C(=O)(NCC1(N(C)C)CCCCC1)[C@H](Cc1ccccc1)O
• Canonical SMILES: O=C([C@H](Cc1ccccc1)O)NCC1(CCCCC1)N(C)C
• InChI: InChI=1S/C18H28N2O2/c1-20(2)18(11-7-4-8-12-18)14-19-17(22)16(21)13-15-9-5-3-6-10-15/h3,5-6,9-10,16,21H,4,7-8,11-14H2,1-2H3,(H,19,22)/t16-/m0/s1
• InChIKey: OPRKQEFCJFIFKW-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-{[1-(dimethylamino)cyclohexyl]methyl}-2-hydroxy-3-phenylpropanamide
• IUPAC传统名: (2S)-N-{[1-(dimethylamino)cyclohexyl]methyl}-2-hydroxy-3-phenylpropanamide
• 别名: (2S)-N-{[1-(dimethylamino)cyclohexyl]methyl}-2-hydroxy-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 13.088638
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0349683
• LogD (pH = 7.4): 0.27158058
• Log P: 2.342914
• 摩尔折射率: 89.1006 cm^3
• 极化性: 35.05434 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: 2.57
• LOG S: -3.62
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6