N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-2-(4-propanoylphenoxy)acetamide

• ChemBase编号: 500111
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: [C@H]1([C@@H](N2CCCCC2)COC1)NC(=O)COc1ccc(C(=O)CC)cc1
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)N[C@H]1COC[C@@H]1N1CCCCC1
• InChI: InChI=1S/C20H28N2O4/c1-2-19(23)15-6-8-16(9-7-15)26-14-20(24)21-17-12-25-13-18(17)22-10-4-3-5-11-22/h6-9,17-18H,2-5,10-14H2,1H3,(H,21,24)/t17-,18-/m0/s1
• InChIKey: SOTJKIQLORFGBU-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-2-(4-propanoylphenoxy)acetamide
• IUPAC传统名: N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]-2-(4-propanoylphenoxy)acetamide
• 别名: N-[(3R*,4R*)-4-piperidin-1-yltetrahydrofuran-3-yl]-2-(4-propionylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 12.8032675
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5129769
• LogD (pH = 7.4): 1.21159
• Log P: 1.7385191
• 摩尔折射率: 98.9304 cm^3
• 极化性: 38.816074 Å^3
• 极化表面积: 67.87 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: 1
• Log P: 3.01
• LOG S: -4.4
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 7