3-[(3S)-3-ethylmorpholin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide

• ChemBase编号: 566104
• 分子式: C16H23FN2O2
• 平均质量: 294.3644232
• 单一同位素质量: 294.17435621
• SMILES: N1(CCC(=O)NCc2ccc(F)cc2)[C@H](COCC1)CC
• Canonical SMILES: CC[C@H]1COCCN1CCC(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C16H23FN2O2/c1-2-15-12-21-10-9-19(15)8-7-16(20)18-11-13-3-5-14(17)6-4-13/h3-6,15H,2,7-12H2,1H3,(H,18,20)/t15-/m0/s1
• InChIKey: HQMMYBFOBXYALR-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S)-3-ethylmorpholin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide
• IUPAC传统名: 3-[(3S)-3-ethylmorpholin-4-yl]-N-[(4-fluorophenyl)methyl]propanamide
• 别名: 3-[(3S)-3-ethylmorpholin-4-yl]-N-(4-fluorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.997501
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.41785368
• LogD (pH = 7.4): 1.3240423
• Log P: 1.909671
• 摩尔折射率: 80.3373 cm^3
• 极化性: 31.105688 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 1.58
• LOG S: -2.7
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6