2-(4-chloro-2-methylphenoxy)-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}acetamide

• ChemBase编号: 653570
• 分子式: C15H21ClN2O3
• 平均质量: 312.79184
• 单一同位素质量: 312.12407022
• SMILES: C(=O)(NC[C@H]1[C@H](O)CNCC1)COc1c(cc(cc1)Cl)C
• Canonical SMILES: O=C(COc1ccc(cc1C)Cl)NC[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C15H21ClN2O3/c1-10-6-12(16)2-3-14(10)21-9-15(20)18-7-11-4-5-17-8-13(11)19/h2-3,6,11,13,17,19H,4-5,7-9H2,1H3,(H,18,20)/t11-,13+/m0/s1
• InChIKey: BMHLMIKUWQQSIA-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-2-methylphenoxy)-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}acetamide
• IUPAC传统名: 2-(4-chloro-2-methylphenoxy)-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}acetamide
• 别名: 2-(4-chloro-2-methylphenoxy)-N-{[(3S*,4S*)-3-hydroxypiperidin-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.196813
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.261555
• LogD (pH = 7.4): -1.1054875
• Log P: 0.89876944
• 摩尔折射率: 81.4078 cm^3
• 极化性: 32.022022 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.37
• LOG S: -2.65
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5