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

• ChemBase编号: 662246
• 分子式: C19H25F3N2O2
• 平均质量: 370.4092096
• 单一同位素质量: 370.18681271
• SMILES: C(c1cc(OC[C@H]2C[C@@H](C(=O)NC3CCCC3)CNC2)ccc1)(F)(F)F
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)COc1cccc(c1)C(F)(F)F)NC1CCCC1
• InChI: InChI=1S/C19H25F3N2O2/c20-19(21,22)15-4-3-7-17(9-15)26-12-13-8-14(11-23-10-13)18(25)24-16-5-1-2-6-16/h3-4,7,9,13-14,16,23H,1-2,5-6,8,10-12H2,(H,24,25)/t13-,14+/m0/s1
• InChIKey: AVGYHHTYWQOJTN-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.657502
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.1642238
• LogD (pH = 7.4): 1.0202955
• Log P: 2.989426
• 摩尔折射率: 92.5885 cm^3
• 极化性: 35.431805 Å^3
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.52
• LOG S: -4.81
• 极化表面积: 50.36 Å^2
• 可自由旋转的化学键: 5