(3R,5S)-1-[(4-hydroxyphenyl)methyl]-N-(2-methylpropyl)-5-[(pyridin-3-yloxy)methyl]piperidine-3-carboxamide

• ChemBase编号: 673680
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: [C@H]1(C(=O)NCC(C)C)CN(C[C@H](C1)COc1cnccc1)Cc1ccc(cc1)O
• Canonical SMILES: CC(CNC(=O)[C@@H]1C[C@H](COc2cccnc2)CN(C1)Cc1ccc(cc1)O)C
• InChI: InChI=1S/C23H31N3O3/c1-17(2)11-25-23(28)20-10-19(16-29-22-4-3-9-24-12-22)14-26(15-20)13-18-5-7-21(27)8-6-18/h3-9,12,17,19-20,27H,10-11,13-16H2,1-2H3,(H,25,28)/t19-,20+/m0/s1
• InChIKey: IZFOGRQTZSGAAP-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-[(4-hydroxyphenyl)methyl]-N-(2-methylpropyl)-5-[(pyridin-3-yloxy)methyl]piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-1-[(4-hydroxyphenyl)methyl]-N-(2-methylpropyl)-5-[(pyridin-3-yloxy)methyl]piperidine-3-carboxamide
• 别名: (3R,5S)-1-(4-hydroxybenzyl)-N-isobutyl-5-[(3-pyridinyloxy)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.553361
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.4340095
• LogD (pH = 7.4): 1.3279529
• Log P: 2.3086638
• 摩尔折射率: 113.6771 cm^3
• 极化性: 44.40745 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: 3.0
• LOG S: -3.33
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 7