(3R,5S)-1-[(4-hydroxyphenyl)methyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 556340
• 分子式: C28H33N3O3
• 平均质量: 459.57992
• 单一同位素质量: 459.25219193
• SMILES: [C@H]1(C(=O)NCCc2ccccc2)CN(C[C@H](C1)COc1cnc(cc1)C)Cc1ccc(cc1)O
• Canonical SMILES: O=C([C@@H]1C[C@H](COc2ccc(nc2)C)CN(C1)Cc1ccc(cc1)O)NCCc1ccccc1
• InChI: InChI=1S/C28H33N3O3/c1-21-7-12-27(16-30-21)34-20-24-15-25(28(33)29-14-13-22-5-3-2-4-6-22)19-31(18-24)17-23-8-10-26(32)11-9-23/h2-12,16,24-25,32H,13-15,17-20H2,1H3,(H,29,33)/t24-,25+/m0/s1
• InChIKey: HYTOTCKLBHNWJK-LOSJGSFVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-[(4-hydroxyphenyl)methyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-1-[(4-hydroxyphenyl)methyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-N-(2-phenylethyl)piperidine-3-carboxamide
• 别名: (3R,5S)-1-(4-hydroxybenzyl)-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-N-(2-phenylethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.556144
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.34861368
• LogD (pH = 7.4): 2.20798
• Log P: 3.2027361
• 摩尔折射率: 133.892 cm^3
• 极化性: 52.090878 Å^3
• 极化表面积: 74.69 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: 5
• 质子供体: 2
• Log P: 4.14
• LOG S: -5.2
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 9