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

• ChemBase编号: 538063
• 分子式: C25H29FN4O3
• 平均质量: 452.5211632
• 单一同位素质量: 452.22236903
• SMILES: [C@H]1(C(=O)NCCc2nc[nH]c2)CN(C[C@H](C1)COc1cc(F)ccc1)Cc1ccc(cc1)O
• Canonical SMILES: O=C([C@@H]1C[C@H](COc2cccc(c2)F)CN(C1)Cc1ccc(cc1)O)NCCc1c[nH]cn1
• InChI: InChI=1S/C25H29FN4O3/c26-21-2-1-3-24(11-21)33-16-19-10-20(25(32)28-9-8-22-12-27-17-29-22)15-30(14-19)13-18-4-6-23(31)7-5-18/h1-7,11-12,17,19-20,31H,8-10,13-16H2,(H,27,29)(H,28,32)/t19-,20+/m0/s1
• InChIKey: LORQIOMPOJXIHP-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.560352
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1713169
• LogD (pH = 7.4): 1.273525
• Log P: 2.3332043
• 摩尔折射率: 124.0508 cm^3
• 极化性: 47.698097 Å^3
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.9
• LOG S: -4.1
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 9