N-(2-{[(3R,5S)-5-[3-(trifluoromethyl)phenoxymethyl]piperidin-3-yl]formamido}ethyl)acetamide

• ChemBase编号: 606870
• 分子式: C18H24F3N3O3
• 平均质量: 387.3966696
• 单一同位素质量: 387.1769763
• SMILES: C(c1cc(OC[C@H]2C[C@@H](C(=O)NCCNC(=O)C)CNC2)ccc1)(F)(F)F
• Canonical SMILES: CC(=O)NCCNC(=O)[C@H]1CNC[C@H](C1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H24F3N3O3/c1-12(25)23-5-6-24-17(26)14-7-13(9-22-10-14)11-27-16-4-2-3-15(8-16)18(19,20)21/h2-4,8,13-14,22H,5-7,9-11H2,1H3,(H,23,25)(H,24,26)/t13-,14+/m0/s1
• InChIKey: XGCGYFPRAYADPP-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{[(3R,5S)-5-[3-(trifluoromethyl)phenoxymethyl]piperidin-3-yl]formamido}ethyl)acetamide
• IUPAC传统名: N-(2-{[(3R,5S)-5-[3-(trifluoromethyl)phenoxymethyl]piperidin-3-yl]formamido}ethyl)acetamide
• 别名: (3R,5S)-N-[2-(acetylamino)ethyl]-5-{[3-(trifluoromethyl)phenoxy]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.56986
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.497064
• LogD (pH = 7.4): -1.3125503
• Log P: 0.65658695
• 摩尔折射率: 93.5689 cm^3
• 极化性: 35.632385 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.04
• LOG S: -3.13
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 7