3-[4-(dimethylamino)phenyl]-1-[(3S)-3-ethylmorpholin-4-yl]propan-1-one

• ChemBase编号: 645943
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: N1(C(=O)CCc2ccc(N(C)C)cc2)[C@H](COCC1)CC
• Canonical SMILES: CC[C@H]1COCCN1C(=O)CCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C17H26N2O2/c1-4-15-13-21-12-11-19(15)17(20)10-7-14-5-8-16(9-6-14)18(2)3/h5-6,8-9,15H,4,7,10-13H2,1-3H3/t15-/m0/s1
• InChIKey: LPOSJGBNMSNTKO-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(dimethylamino)phenyl]-1-[(3S)-3-ethylmorpholin-4-yl]propan-1-one
• IUPAC传统名: 3-[4-(dimethylamino)phenyl]-1-[(3S)-3-ethylmorpholin-4-yl]propan-1-one
• 别名: (4-{3-[(3S)-3-ethylmorpholin-4-yl]-3-oxopropyl}phenyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4227629
• LogD (pH = 7.4): 2.5231702
• Log P: 2.5246131
• 摩尔折射率: 86.0281 cm^3
• 极化性: 32.89413 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.91
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5