(3R,5S)-1-benzyl-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 599589
• 分子式: C28H33N3O2
• 平均质量: 443.58052
• 单一同位素质量: 443.25727731
• SMILES: [C@H]1(C(=O)NCCc2ccccc2)CN(C[C@H](C1)COc1cnc(cc1)C)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](COc2ccc(nc2)C)CN(C1)Cc1ccccc1)NCCc1ccccc1
• InChI: InChI=1S/C28H33N3O2/c1-22-12-13-27(17-30-22)33-21-25-16-26(20-31(19-25)18-24-10-6-3-7-11-24)28(32)29-15-14-23-8-4-2-5-9-23/h2-13,17,25-26H,14-16,18-21H2,1H3,(H,29,32)/t25-,26+/m0/s1
• InChIKey: SMRYTRVGSMCRQV-IZZNHLLZSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-benzyl-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-1-benzyl-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-(2-phenylethyl)piperidine-3-carboxamide
• 别名: (3R,5S)-1-benzyl-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-N-(2-phenylethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.602872
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4543048
• LogD (pH = 7.4): 2.198996
• Log P: 3.7912288
• 摩尔折射率: 131.9111 cm^3
• 极化性: 51.50647 Å^3
• 极化表面积: 54.46 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: 1
• Log P: 4.8
• LOG S: -5.52
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 9