N-[(4-methylphenyl)methyl]-1-(oxolane-3-carbonyl)piperidine-4-carboxamide

• ChemBase编号: 441536
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C(=O)(N1CCC(C(=O)NCc2ccc(cc2)C)CC1)C1COCC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1COCC1)NCc1ccc(cc1)C
• InChI: InChI=1S/C19H26N2O3/c1-14-2-4-15(5-3-14)12-20-18(22)16-6-9-21(10-7-16)19(23)17-8-11-24-13-17/h2-5,16-17H,6-13H2,1H3,(H,20,22)
• InChIKey: DSDHDEAPDJXWFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methylphenyl)methyl]-1-(oxolane-3-carbonyl)piperidine-4-carboxamide
• IUPAC传统名: N-[(4-methylphenyl)methyl]-1-(oxolane-3-carbonyl)piperidine-4-carboxamide
• 别名: N-(4-methylbenzyl)-1-(tetrahydrofuran-3-ylcarbonyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.650115
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2771468
• LogD (pH = 7.4): 1.2771469
• Log P: 1.277147
• 摩尔折射率: 93.0096 cm^3
• 极化性: 35.84492 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.45
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4