2-(4-{[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]methyl}-2-methoxyphenoxy)acetamide

• ChemBase编号: 531708
• 分子式: C20H32N2O4
• 平均质量: 364.47908
• 单一同位素质量: 364.23620751
• SMILES: [C@H]1([C@@](CCN(C1)Cc1cc(c(OCC(=O)N)cc1)OC)(O)C)CC(C)C
• Canonical SMILES: COc1cc(ccc1OCC(=O)N)CN1CC[C@@]([C@H](C1)CC(C)C)(C)O
• InChI: InChI=1S/C20H32N2O4/c1-14(2)9-16-12-22(8-7-20(16,3)24)11-15-5-6-17(18(10-15)25-4)26-13-19(21)23/h5-6,10,14,16,24H,7-9,11-13H2,1-4H3,(H2,21,23)/t16-,20+/m0/s1
• InChIKey: WVWLXUSPXDAZMU-OXJNMPFZSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]methyl}-2-methoxyphenoxy)acetamide
• IUPAC传统名: 2-(4-{[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]methyl}-2-methoxyphenoxy)acetamide
• 别名: 2-(4-{[(3S*,4R*)-4-hydroxy-3-isobutyl-4-methylpiperidin-1-yl]methyl}-2-methoxyphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.577519
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4994034
• LogD (pH = 7.4): 0.20657094
• Log P: 1.524457
• 摩尔折射率: 101.9634 cm^3
• 极化性: 40.088345 Å^3
• 极化表面积: 85.02 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: 1.72
• LOG S: -3.33
• 极化表面积: 85.02 Å^2
• 可自由旋转的化学键: 8