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

• ChemBase编号: 436728
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: [C@H]1(C(=O)NCC(C)C)CN(C[C@H](C1)CN1CCOCC1)Cc1ccc(cc1)O
• Canonical SMILES: CC(CNC(=O)[C@@H]1C[C@H](CN2CCOCC2)CN(C1)Cc1ccc(cc1)O)C
• InChI: InChI=1S/C22H35N3O3/c1-17(2)12-23-22(27)20-11-19(14-24-7-9-28-10-8-24)15-25(16-20)13-18-3-5-21(26)6-4-18/h3-6,17,19-20,26H,7-16H2,1-2H3,(H,23,27)/t19-,20-/m1/s1
• InChIKey: DDKQXGFXSXIPJF-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.709149
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8655815
• LogD (pH = 7.4): 0.104985446
• Log P: 1.3952968
• 摩尔折射率: 112.3754 cm^3
• 极化性: 43.89003 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.1
• LOG S: -1.48
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 6