(3R,5S)-N-[3-(morpholin-4-yl)propyl]-1-(pyridin-4-ylmethyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide

• ChemBase编号: 573931
• 分子式: C27H35F3N4O3
• 平均质量: 520.5870096
• 单一同位素质量: 520.26612566
• SMILES: [C@H]1(C(=O)NCCCN2CCOCC2)CN(C[C@H](C1)COc1cc(C(F)(F)F)ccc1)Cc1ccncc1
• Canonical SMILES: O=C([C@@H]1C[C@H](COc2cccc(c2)C(F)(F)F)CN(C1)Cc1ccncc1)NCCCN1CCOCC1
• InChI: InChI=1S/C27H35F3N4O3/c28-27(29,30)24-3-1-4-25(16-24)37-20-22-15-23(19-34(18-22)17-21-5-8-31-9-6-21)26(35)32-7-2-10-33-11-13-36-14-12-33/h1,3-6,8-9,16,22-23H,2,7,10-15,17-20H2,(H,32,35)/t22-,23+/m0/s1
• InChIKey: WGZJPVUEBTVBQE-XZOQPEGZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-[3-(morpholin-4-yl)propyl]-1-(pyridin-4-ylmethyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-[3-(morpholin-4-yl)propyl]-1-(pyridin-4-ylmethyl)-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• 别名: (3R,5S)-N-[3-(4-morpholinyl)propyl]-1-(4-pyridinylmethyl)-5-{[3-(trifluoromethyl)phenoxy]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.652538
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.0205607
• LogD (pH = 7.4): 1.0966581
• Log P: 2.3846765
• 摩尔折射率: 135.8847 cm^3
• 极化性: 51.82448 Å^3
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.57
• LOG S: -3.55
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 10