(3R,5S)-N-butyl-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide

• ChemBase编号: 628970
• 分子式: C18H25F3N2O2
• 平均质量: 358.3985096
• 单一同位素质量: 358.18681271
• SMILES: C(c1cc(OC[C@H]2C[C@@H](C(=O)NCCCC)CNC2)ccc1)(F)(F)F
• Canonical SMILES: CCCCNC(=O)[C@H]1CNC[C@H](C1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H25F3N2O2/c1-2-3-7-23-17(24)14-8-13(10-22-11-14)12-25-16-6-4-5-15(9-16)18(19,20)21/h4-6,9,13-14,22H,2-3,7-8,10-12H2,1H3,(H,23,24)/t13-,14+/m0/s1
• InChIKey: STESLZXQCOMKLG-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-butyl-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-butyl-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• 别名: (3R,5S)-N-butyl-5-{[3-(trifluoromethyl)phenoxy]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.827385
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.19502792
• LogD (pH = 7.4): 0.9894855
• Log P: 2.9586232
• 摩尔折射率: 90.0489 cm^3
• 极化性: 34.31575 Å^3
• 极化表面积: 50.36 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: 3
• 质子供体: 2
• Log P: 3.99
• LOG S: -4.54
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 5