4-[(2-methylprop-2-en-1-yl)oxy]-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]benzamide

• ChemBase编号: 574715
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: C(=O)(N[C@@H]1[C@@H](N2CCCCC2)COC1)c1ccc(OCC(=C)C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)OCC(=C)C)N[C@H]1COC[C@@H]1N1CCCCC1
• InChI: InChI=1S/C20H28N2O3/c1-15(2)12-25-17-8-6-16(7-9-17)20(23)21-18-13-24-14-19(18)22-10-4-3-5-11-22/h6-9,18-19H,1,3-5,10-14H2,2H3,(H,21,23)/t18-,19-/m0/s1
• InChIKey: PRRVJBZDRRRJCP-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylprop-2-en-1-yl)oxy]-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]benzamide
• IUPAC传统名: 4-[(2-methylprop-2-en-1-yl)oxy]-N-[(3R,4R)-4-(piperidin-1-yl)oxolan-3-yl]benzamide
• 别名: 4-[(2-methylprop-2-en-1-yl)oxy]-N-[(3R*,4R*)-4-piperidin-1-yltetrahydrofuran-3-yl]benzamide

理论计算性质

JChem

• Acid pKa: 15.099923
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41693455
• LogD (pH = 7.4): 2.1326096
• Log P: 2.6345463
• 摩尔折射率: 98.517 cm^3
• 极化性: 38.294052 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 3.74
• LOG S: -4.91
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6