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

• ChemBase编号: 555521
• 分子式: C28H36F3N3O4
• 平均质量: 535.5983496
• 单一同位素质量: 535.26579131
• SMILES: [C@H]1(C(=O)NCCCN2CCOCC2)CN(C[C@H](C1)COc1cc(C(F)(F)F)ccc1)Cc1ccc(cc1)O
• Canonical SMILES: O=C([C@@H]1C[C@H](COc2cccc(c2)C(F)(F)F)CN(C1)Cc1ccc(cc1)O)NCCCN1CCOCC1
• InChI: InChI=1S/C28H36F3N3O4/c29-28(30,31)24-3-1-4-26(16-24)38-20-22-15-23(19-34(18-22)17-21-5-7-25(35)8-6-21)27(36)32-9-2-10-33-11-13-37-14-12-33/h1,3-8,16,22-23,35H,2,9-15,17-20H2,(H,32,36)/t22-,23+/m0/s1
• InChIKey: JWUVILRUUQKMIN-XZOQPEGZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.56405
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.236851
• LogD (pH = 7.4): 1.8324606
• Log P: 2.9950347
• 摩尔折射率: 140.0225 cm^3
• 极化性: 53.331146 Å^3
• 极化表面积: 74.27 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: 2
• Log P: 4.79
• LOG S: -4.04
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 10