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

• ChemBase编号: 674052
• 分子式: C28H35N3O2
• 平均质量: 445.5964
• 单一同位素质量: 445.27292738
• SMILES: [C@H]1(C(=O)NCC(C)C)CN(C[C@H](C1)COc1cnc(cc1)C)Cc1cc2c(cc1)cccc2
• Canonical SMILES: CC(CNC(=O)[C@@H]1C[C@H](COc2ccc(nc2)C)CN(C1)Cc1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C28H35N3O2/c1-20(2)14-30-28(32)26-13-23(19-33-27-11-8-21(3)29-15-27)17-31(18-26)16-22-9-10-24-6-4-5-7-25(24)12-22/h4-12,15,20,23,26H,13-14,16-19H2,1-3H3,(H,30,32)/t23-,26+/m0/s1
• InChIKey: PWKJHFAVIMQOFU-JYFHCDHNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.630942
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5939965
• LogD (pH = 7.4): 2.2561913
• Log P: 4.011874
• 摩尔折射率: 132.7379 cm^3
• 极化性: 53.1276 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 5.34
• LOG S: -5.46
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7