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

• ChemBase编号: 783829
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: [C@H]1(C(=O)NCC(C)C)CN(C[C@H](C1)COc1cnc(cc1)C)Cc1ccncc1
• Canonical SMILES: CC(CNC(=O)[C@@H]1C[C@H](COc2ccc(nc2)C)CN(C1)Cc1ccncc1)C
• InChI: InChI=1S/C23H32N4O2/c1-17(2)11-26-23(28)21-10-20(16-29-22-5-4-18(3)25-12-22)14-27(15-21)13-19-6-8-24-9-7-19/h4-9,12,17,20-21H,10-11,13-16H2,1-3H3,(H,26,28)/t20-,21+/m0/s1
• InChIKey: XWIADWARPFGNJH-LEWJYISDSA-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-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-(2-methylpropyl)-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• 别名: (3R,5S)-N-isobutyl-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-1-(4-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.351198
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1985904
• LogD (pH = 7.4): 0.70303327
• Log P: 1.8047252
• 摩尔折射率: 114.1308 cm^3
• 极化性: 44.669865 Å^3
• 极化表面积: 67.35 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: 1
• Log P: 2.67
• LOG S: -3.59
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7