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

• ChemBase编号: 643762
• 分子式: C28H34N4O2
• 平均质量: 458.59516
• 单一同位素质量: 458.26817635
• SMILES: [C@H]1(C(=O)NCCc2nc[nH]c2)CN(C[C@H](C1)COc1cc2c(cc1)CCC2)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](COc2ccc3c(c2)CCC3)CN(C1)Cc1ccccc1)NCCc1nc[nH]c1
• InChI: InChI=1S/C28H34N4O2/c33-28(30-12-11-26-15-29-20-31-26)25-13-22(17-32(18-25)16-21-5-2-1-3-6-21)19-34-27-10-9-23-7-4-8-24(23)14-27/h1-3,5-6,9-10,14-15,20,22,25H,4,7-8,11-13,16-19H2,(H,29,31)(H,30,33)/t22-,25+/m0/s1
• InChIKey: ACAYFFBYXQMQTA-WIOPSUGQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 13.100437
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2400363
• LogD (pH = 7.4): 2.0416312
• Log P: 3.79657
• 摩尔折射率: 134.7347 cm^3
• 极化性: 52.073486 Å^3
• 极化表面积: 70.25 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 9
• 质子受体: 4
• 质子供体: 2
• Log P: 3.91
• LOG S: -5.21
• 极化表面积: 70.25 Å^2