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

• ChemBase编号: 689712
• 分子式: C26H31FN4O2
• 平均质量: 450.5483432
• 单一同位素质量: 450.24310447
• SMILES: [C@H]1(C(=O)NCCc2nc[nH]c2)CN(C[C@H](C1)COc1cc(F)ccc1)CCc1ccccc1
• Canonical SMILES: Fc1cccc(c1)OC[C@@H]1CN(CCc2ccccc2)C[C@@H](C1)C(=O)NCCc1nc[nH]c1
• InChI: InChI=1S/C26H31FN4O2/c27-23-7-4-8-25(14-23)33-18-21-13-22(26(32)29-11-9-24-15-28-19-30-24)17-31(16-21)12-10-20-5-2-1-3-6-20/h1-8,14-15,19,21-22H,9-13,16-18H2,(H,28,30)(H,29,32)/t21-,22+/m0/s1
• InChIKey: JGRMXRFERWLTCL-FCHUYYIVSA-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-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-5-(3-fluorophenoxymethyl)-N-[2-(1H-imidazol-4-yl)ethyl]-1-(2-phenylethyl)piperidine-3-carboxamide
• 别名: (3R,5S)-5-[(3-fluorophenoxy)methyl]-N-[2-(1H-imidazol-4-yl)ethyl]-1-(2-phenylethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.096705
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9016509
• LogD (pH = 7.4): 1.2493519
• Log P: 3.2202475
• 摩尔折射率: 126.8249 cm^3
• 极化性: 48.84618 Å^3
• 极化表面积: 70.25 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: 3.41
• LOG S: -5.19
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 10