N-(3-methylphenyl)-3-[1-(oxolane-2-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 421597
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)Nc1cc(ccc1)C)C1OCCC1
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C20H28N2O3/c1-15-4-2-5-17(14-15)21-19(23)8-7-16-9-11-22(12-10-16)20(24)18-6-3-13-25-18/h2,4-5,14,16,18H,3,6-13H2,1H3,(H,21,23)
• InChIKey: IVAZNJPGJHWUBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methylphenyl)-3-[1-(oxolane-2-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-(3-methylphenyl)-3-[1-(oxolane-2-carbonyl)piperidin-4-yl]propanamide
• 别名: N-(3-methylphenyl)-3-[1-(tetrahydro-2-furanylcarbonyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.218745
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5147002
• LogD (pH = 7.4): 2.5147
• Log P: 2.5147002
• 摩尔折射率: 98.8755 cm^3
• 极化性: 37.675724 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.94
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5