3-{1-[(2S)-2-aminopropanoyl]piperidin-4-yl}-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide

• ChemBase编号: 848829
• 分子式: C19H26F3N3O2
• 平均质量: 385.4238496
• 单一同位素质量: 385.19771175
• SMILES: C(c1cc(CNC(=O)CCC2CCN(C(=O)[C@@H](N)C)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(NCc1cccc(c1)C(F)(F)F)CCC1CCN(CC1)C(=O)[C@@H](N)C
• InChI: InChI=1S/C19H26F3N3O2/c1-13(23)18(27)25-9-7-14(8-10-25)5-6-17(26)24-12-15-3-2-4-16(11-15)19(20,21)22/h2-4,11,13-14H,5-10,12,23H2,1H3,(H,24,26)/t13-/m0/s1
• InChIKey: NMWWJTUCKJKHJZ-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(2S)-2-aminopropanoyl]piperidin-4-yl}-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• IUPAC传统名: 3-{1-[(2S)-2-aminopropanoyl]piperidin-4-yl}-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• 别名: 3-(1-L-alanylpiperidin-4-yl)-N-[3-(trifluoromethyl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.992563
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.86310285
• LogD (pH = 7.4): 0.76646316
• Log P: 1.787034
• 摩尔折射率: 96.9761 cm^3
• 极化性: 36.70809 Å^3
• 极化表面积: 75.43 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: 1.39
• LOG S: -3.2
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 7