(3R,5S)-1-benzyl-N-cyclopentyl-5-(3-fluorophenoxymethyl)piperidine-3-carboxamide

• ChemBase编号: 418736
• 分子式: C25H31FN2O2
• 平均质量: 410.5242432
• 单一同位素质量: 410.23695646
• SMILES: [C@H]1(C(=O)NC2CCCC2)CN(C[C@H](C1)COc1cc(F)ccc1)Cc1ccccc1
• Canonical SMILES: Fc1cccc(c1)OC[C@@H]1CN(Cc2ccccc2)C[C@@H](C1)C(=O)NC1CCCC1
• InChI: InChI=1S/C25H31FN2O2/c26-22-9-6-12-24(14-22)30-18-20-13-21(25(29)27-23-10-4-5-11-23)17-28(16-20)15-19-7-2-1-3-8-19/h1-3,6-9,12,14,20-21,23H,4-5,10-11,13,15-18H2,(H,27,29)/t20-,21+/m0/s1
• InChIKey: CMNWEUGLOXRTCR-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-benzyl-N-cyclopentyl-5-(3-fluorophenoxymethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-1-benzyl-N-cyclopentyl-5-(3-fluorophenoxymethyl)piperidine-3-carboxamide
• 别名: (3R,5S)-1-benzyl-N-cyclopentyl-5-[(3-fluorophenoxy)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.037009
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1847914
• LogD (pH = 7.4): 2.7991874
• Log P: 4.3618007
• 摩尔折射率: 116.7385 cm^3
• 极化性: 45.46381 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.96
• LOG S: -5.0
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7