N-[(1-methylpiperidin-4-yl)methyl]-2-(5-oxopyrrolidin-2-yl)-N-(2-phenylethyl)acetamide

• ChemBase编号: 359648
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C(=O)(CC1NC(=O)CC1)N(CC1CCN(CC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCC(CC1)CN(C(=O)CC1CCC(=O)N1)CCc1ccccc1
• InChI: InChI=1S/C21H31N3O2/c1-23-12-9-18(10-13-23)16-24(14-11-17-5-3-2-4-6-17)21(26)15-19-7-8-20(25)22-19/h2-6,18-19H,7-16H2,1H3,(H,22,25)
• InChIKey: OYGLUDOEHRZBBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpiperidin-4-yl)methyl]-2-(5-oxopyrrolidin-2-yl)-N-(2-phenylethyl)acetamide
• IUPAC传统名: N-[(1-methylpiperidin-4-yl)methyl]-2-(5-oxopyrrolidin-2-yl)-N-(2-phenylethyl)acetamide
• 别名: N-[(1-methyl-4-piperidinyl)methyl]-2-(5-oxo-2-pyrrolidinyl)-N-(2-phenylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.531833
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8407208
• LogD (pH = 7.4): -0.22617283
• Log P: 1.3361045
• 摩尔折射率: 103.9644 cm^3
• 极化性: 40.437023 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.62
• LOG S: -1.53
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7