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

• ChemBase编号: 749553
• 分子式: C24H28FN5O2
• 平均质量: 437.5098232
• 单一同位素质量: 437.22270338
• SMILES: [C@H]1(C(=O)NCCc2nc[nH]c2)CN(C[C@H](C1)COc1cc(F)ccc1)Cc1ccncc1
• Canonical SMILES: O=C([C@@H]1C[C@H](COc2cccc(c2)F)CN(C1)Cc1ccncc1)NCCc1c[nH]cn1
• InChI: InChI=1S/C24H28FN5O2/c25-21-2-1-3-23(11-21)32-16-19-10-20(24(31)28-9-6-22-12-27-17-29-22)15-30(14-19)13-18-4-7-26-8-5-18/h1-5,7-8,11-12,17,19-20H,6,9-10,13-16H2,(H,27,29)(H,28,31)/t19-,20+/m0/s1
• InChIKey: NFKGUNYLCMLCRM-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.092062
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9531702
• LogD (pH = 7.4): 0.5376546
• Log P: 1.7139139
• 摩尔折射率: 119.913 cm^3
• 极化性: 46.19258 Å^3
• 极化表面积: 83.14 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: 2
• Log P: 1.69
• LOG S: -3.81
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 9