(3R,5S)-1-[(4-hydroxyphenyl)methyl]-N-[2-(1H-imidazol-4-yl)ethyl]-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide

• ChemBase编号: 695796
• 分子式: C26H29F3N4O3
• 平均质量: 502.5286696
• 单一同位素质量: 502.21917547
• SMILES: [C@H]1(C(=O)NCCc2nc[nH]c2)CN(C[C@H](C1)COc1cc(C(F)(F)F)ccc1)Cc1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)CN1C[C@@H](COc2cccc(c2)C(F)(F)F)C[C@H](C1)C(=O)NCCc1nc[nH]c1
• InChI: InChI=1S/C26H29F3N4O3/c27-26(28,29)21-2-1-3-24(11-21)36-16-19-10-20(25(35)31-9-8-22-12-30-17-32-22)15-33(14-19)13-18-4-6-23(34)7-5-18/h1-7,11-12,17,19-20,34H,8-10,13-16H2,(H,30,32)(H,31,35)/t19-,20+/m0/s1
• InChIKey: PQCDYXBUHQWLAB-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-[(4-hydroxyphenyl)methyl]-N-[2-(1H-imidazol-4-yl)ethyl]-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-1-[(4-hydroxyphenyl)methyl]-N-[2-(1H-imidazol-4-yl)ethyl]-5-[3-(trifluoromethyl)phenoxymethyl]piperidine-3-carboxamide
• 别名: (3R,5S)-1-(4-hydroxybenzyl)-N-[2-(1H-imidazol-4-yl)ethyl]-5-{[3-(trifluoromethyl)phenoxy]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.56316
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.44843736
• LogD (pH = 7.4): 1.9914283
• Log P: 3.0622914
• 摩尔折射率: 129.8081 cm^3
• 极化性: 49.05819 Å^3
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 3.75
• LOG S: -5.17
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 9