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

• ChemBase编号: 612851
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: [C@H]1(C(=O)NCCO)CN(C[C@H](C1)COc1cnc(cc1)C)Cc1cc2c(cc1)cccc2
• Canonical SMILES: OCCNC(=O)[C@@H]1C[C@H](COc2ccc(nc2)C)CN(C1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C26H31N3O3/c1-19-6-9-25(14-28-19)32-18-21-13-24(26(31)27-10-11-30)17-29(16-21)15-20-7-8-22-4-2-3-5-23(22)12-20/h2-9,12,14,21,24,30H,10-11,13,15-18H2,1H3,(H,27,31)/t21-,24+/m0/s1
• InChIKey: QQJWSWDQWGOPHE-XUZZJYLKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.17785
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3404083
• LogD (pH = 7.4): 0.32178658
• Log P: 2.077469
• 摩尔折射率: 125.286 cm^3
• 极化性: 50.025414 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.55
• LOG S: -4.01
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 8