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

• ChemBase编号: 677635
• 分子式: C20H28F3N3O3
• 平均质量: 415.4498296
• 单一同位素质量: 415.20827643
• SMILES: C(c1cc(OC[C@H]2C[C@@H](C(=O)NCCN3CCOCC3)CNC2)ccc1)(F)(F)F
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)COc1cccc(c1)C(F)(F)F)NCCN1CCOCC1
• InChI: InChI=1S/C20H28F3N3O3/c21-20(22,23)17-2-1-3-18(11-17)29-14-15-10-16(13-24-12-15)19(27)25-4-5-26-6-8-28-9-7-26/h1-3,11,15-16,24H,4-10,12-14H2,(H,25,27)/t15-,16+/m0/s1
• InChIKey: JLOUWYPZEPOMME-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.696807
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4203272
• LogD (pH = 7.4): -0.5557873
• Log P: 1.4348682
• 摩尔折射率: 103.2689 cm^3
• 极化性: 39.53077 Å^3
• 极化表面积: 62.83 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: 5
• 质子供体: 2
• Log P: 2.65
• LOG S: -2.6
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7