1-[(4-methylphenyl)methyl]-N-(1-methylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 683117
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(C(=O)CC(C(=O)NC2CCN(CC2)C)C1)Cc1ccc(cc1)C
• Canonical SMILES: CN1CCC(CC1)NC(=O)C1CC(=O)N(C1)Cc1ccc(cc1)C
• InChI: InChI=1S/C19H27N3O2/c1-14-3-5-15(6-4-14)12-22-13-16(11-18(22)23)19(24)20-17-7-9-21(2)10-8-17/h3-6,16-17H,7-13H2,1-2H3,(H,20,24)
• InChIKey: SECPOEWUXUFHKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methylphenyl)methyl]-N-(1-methylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-[(4-methylphenyl)methyl]-N-(1-methylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide
• 别名: 1-(4-methylbenzyl)-N-(1-methylpiperidin-4-yl)-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.636131
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.232575
• LogD (pH = 7.4): -0.4963223
• Log P: 0.7041528
• 摩尔折射率: 95.0643 cm^3
• 极化性: 36.673523 Å^3
• 极化表面积: 52.65 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: 1.82
• LOG S: -3.16
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4