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

• ChemBase编号: 566195
• 分子式: C27H32N4O2
• 平均质量: 444.56858
• 单一同位素质量: 444.25252628
• SMILES: [C@H]1(C(=O)NCCc2ccccc2)CN(C[C@H](C1)COc1cnc(cc1)C)Cc1ccncc1
• Canonical SMILES: O=C([C@@H]1C[C@H](COc2ccc(nc2)C)CN(C1)Cc1ccncc1)NCCc1ccccc1
• InChI: InChI=1S/C27H32N4O2/c1-21-7-8-26(16-30-21)33-20-24-15-25(19-31(18-24)17-23-9-12-28-13-10-23)27(32)29-14-11-22-5-3-2-4-6-22/h2-10,12-13,16,24-25H,11,14-15,17-20H2,1H3,(H,29,32)/t24-,25+/m0/s1
• InChIKey: YUHFYAFGQDOFII-LOSJGSFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.360966
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.42975911
• LogD (pH = 7.4): 1.4718645
• Log P: 2.5735564
• 摩尔折射率: 129.7542 cm^3
• 极化性: 50.589874 Å^3
• 极化表面积: 67.35 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: 1
• Log P: 3.31
• LOG S: -4.82
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 9