N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-2-(2-oxopiperidin-1-yl)acetamide

• ChemBase编号: 442580
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)CCCC1)CC(=O)N(CC1CCN(Cc2ccccc2)CC1)C
• Canonical SMILES: O=C(N(CC1CCN(CC1)Cc1ccccc1)C)CN1CCCCC1=O
• InChI: InChI=1S/C21H31N3O2/c1-22(21(26)17-24-12-6-5-9-20(24)25)15-19-10-13-23(14-11-19)16-18-7-3-2-4-8-18/h2-4,7-8,19H,5-6,9-17H2,1H3
• InChIKey: GRFYDMNLXUWEII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-2-(2-oxopiperidin-1-yl)acetamide
• IUPAC传统名: N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-2-(2-oxopiperidin-1-yl)acetamide
• 别名: N-[(1-benzyl-4-piperidinyl)methyl]-N-methyl-2-(2-oxo-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.510433
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.7758809
• LogD (pH = 7.4): -0.17685694
• Log P: 1.4189082
• 摩尔折射率: 104.3375 cm^3
• 极化性: 40.435017 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.21
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6