3-[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]-N-phenylpropanamide

• ChemBase编号: 770962
• 分子式: C23H26N2O4
• 平均质量: 394.46354
• 单一同位素质量: 394.18925732
• SMILES: C1(C(=O)N2CCC(CC2)CCC(=O)Nc2ccccc2)Oc2c(OC1)cccc2
• Canonical SMILES: O=C(Nc1ccccc1)CCC1CCN(CC1)C(=O)C1COc2c(O1)cccc2
• InChI: InChI=1S/C23H26N2O4/c26-22(24-18-6-2-1-3-7-18)11-10-17-12-14-25(15-13-17)23(27)21-16-28-19-8-4-5-9-20(19)29-21/h1-9,17,21H,10-16H2,(H,24,26)
• InChIKey: YTMGGFPADREKCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]-N-phenylpropanamide
• IUPAC传统名: 3-[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]-N-phenylpropanamide
• 别名: 3-[1-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)-4-piperidinyl]-N-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 12.676526
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9573102
• LogD (pH = 7.4): 2.9573078
• Log P: 2.9573102
• 摩尔折射率: 110.2962 cm^3
• 极化性: 42.48563 Å^3
• 极化表面积: 67.87 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: 1
• Log P: 3.23
• LOG S: -4.43
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5