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

• ChemBase编号: 642485
• 分子式: C25H31F3N2O3
• 平均质量: 464.5204496
• 单一同位素质量: 464.22867752
• SMILES: [C@H]1(C(=O)NCCCC)CN(C[C@H](C1)COc1cc(C(F)(F)F)ccc1)Cc1ccc(cc1)O
• Canonical SMILES: CCCCNC(=O)[C@@H]1C[C@H](COc2cccc(c2)C(F)(F)F)CN(C1)Cc1ccc(cc1)O
• InChI: InChI=1S/C25H31F3N2O3/c1-2-3-11-29-24(32)20-12-19(15-30(16-20)14-18-7-9-22(31)10-8-18)17-33-23-6-4-5-21(13-23)25(26,27)28/h4-10,13,19-20,31H,2-3,11-12,14-17H2,1H3,(H,29,32)/t19-,20+/m0/s1
• InChIKey: QHSAMCZRJGZYMH-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.562852
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7400738
• LogD (pH = 7.4): 3.4428663
• Log P: 4.463139
• 摩尔折射率: 121.9371 cm^3
• 极化性: 46.29329 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 5.25
• LOG S: -5.5
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 7