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

• ChemBase编号: 603949
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: [C@H]1(C(=O)NCC(C)C)CN(C[C@H](C1)COc1cnc(cc1)C)Cc1ccc(cc1)O
• Canonical SMILES: CC(CNC(=O)[C@@H]1C[C@H](COc2ccc(nc2)C)CN(C1)Cc1ccc(cc1)O)C
• InChI: InChI=1S/C24H33N3O3/c1-17(2)11-26-24(29)21-10-20(16-30-23-9-4-18(3)25-12-23)14-27(15-21)13-19-5-7-22(28)8-6-19/h4-9,12,17,20-21,28H,10-11,13-16H2,1-3H3,(H,26,29)/t20-,21+/m0/s1
• InChIKey: LWBLHMUROIZPGP-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-[(4-hydroxyphenyl)methyl]-N-(2-methylpropyl)-5-{[(6-methylpyridin-3-yl)oxy]methyl}piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-1-[(4-hydroxyphenyl)methyl]-N-(2-methylpropyl)-5-{[(6-methylpyridin-3-yl)oxy]methyl}piperidine-3-carboxamide
• 别名: (3R,5S)-1-(4-hydroxybenzyl)-N-isobutyl-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-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): -0.42021763
• LogD (pH = 7.4): 1.4391488
• Log P: 2.433905
• 摩尔折射率: 118.2686 cm^3
• 极化性: 46.172493 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: 3.5
• LOG S: -3.96
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 7