(3R,5S)-N-[2-(1H-imidazol-4-yl)ethyl]-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide

• ChemBase编号: 750533
• 分子式: C19H23F3N4O2
• 平均质量: 396.4067296
• 单一同位素质量: 396.17731066
• SMILES: C(c1cc(OC[C@H]2C[C@@H](C(=O)NCCc3nc[nH]c3)CNC2)ccc1)(F)(F)F
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)COc1cccc(c1)C(F)(F)F)NCCc1nc[nH]c1
• InChI: InChI=1S/C19H23F3N4O2/c20-19(21,22)15-2-1-3-17(7-15)28-11-13-6-14(9-23-8-13)18(27)25-5-4-16-10-24-12-26-16/h1-3,7,10,12-14,23H,4-6,8-9,11H2,(H,24,26)(H,25,27)/t13-,14+/m0/s1
• InChIKey: BZOFLOWHSHKDEF-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-[2-(1H-imidazol-4-yl)ethyl]-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-[2-(1H-imidazol-4-yl)ethyl]-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• 别名: (3R,5S)-N-[2-(1H-imidazol-4-yl)ethyl]-5-{[3-(trifluoromethyl)phenoxy]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.086053
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.3835392
• LogD (pH = 7.4): -0.46195245
• Log P: 1.5592119
• 摩尔折射率: 97.9199 cm^3
• 极化性: 37.091496 Å^3
• 极化表面积: 79.04 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: 1.75
• LOG S: -4.21
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 7