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

• ChemBase编号: 695513
• 分子式: C25H29FN4O2
• 平均质量: 436.5217632
• 单一同位素质量: 436.22745441
• SMILES: [C@H]1(C(=O)NCCc2nc[nH]c2)CN(C[C@H](C1)COc1cc(F)ccc1)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](COc2cccc(c2)F)CN(C1)Cc1ccccc1)NCCc1c[nH]cn1
• InChI: InChI=1S/C25H29FN4O2/c26-22-7-4-8-24(12-22)32-17-20-11-21(25(31)28-10-9-23-13-27-18-29-23)16-30(15-20)14-19-5-2-1-3-6-19/h1-8,12-13,18,20-21H,9-11,14-17H2,(H,27,29)(H,28,31)/t20-,21+/m0/s1
• InChIKey: XTSGAQDLYCBXAO-LEWJYISDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.0961275
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0632685
• LogD (pH = 7.4): 1.2626678
• Log P: 2.9315863
• 摩尔折射率: 122.0699 cm^3
• 极化性: 47.079926 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 3.18
• LOG S: -4.42
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 9