2-(3-{[(3S,4S)-3-hydroxy-4-(piperidin-1-yl)pyrrolidin-1-yl]methyl}phenoxy)acetamide

• ChemBase编号: 545593
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: [C@H]1([C@H](CN(C1)Cc1cc(OCC(=O)N)ccc1)O)N1CCCCC1
• Canonical SMILES: NC(=O)COc1cccc(c1)CN1C[C@@H]([C@H](C1)O)N1CCCCC1
• InChI: InChI=1S/C18H27N3O3/c19-18(23)13-24-15-6-4-5-14(9-15)10-20-11-16(17(22)12-20)21-7-2-1-3-8-21/h4-6,9,16-17,22H,1-3,7-8,10-13H2,(H2,19,23)/t16-,17-/m0/s1
• InChIKey: ZNEQDNFXIHWCSK-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[(3S,4S)-3-hydroxy-4-(piperidin-1-yl)pyrrolidin-1-yl]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(3-{[(3S,4S)-3-hydroxy-4-(piperidin-1-yl)pyrrolidin-1-yl]methyl}phenoxy)acetamide
• 别名: 2-(3-{[(3S*,4S*)-3-hydroxy-4-piperidin-1-ylpyrrolidin-1-yl]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.165572
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8182395
• LogD (pH = 7.4): -1.281212
• Log P: 0.55492985
• 摩尔折射率: 92.7955 cm^3
• 极化性: 36.524906 Å^3
• 极化表面积: 79.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.05
• LOG S: -2.98
• 极化表面积: 79.03 Å^2
• 可自由旋转的化学键: 6