N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-2-(2-oxopyrrolidin-1-yl)propanamide

• ChemBase编号: 485803
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(C(=O)N(CC2CCN(Cc3ccccc3)CC2)C)C)C(=O)CCC1
• Canonical SMILES: O=C(C(N1CCCC1=O)C)N(CC1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C21H31N3O2/c1-17(24-12-6-9-20(24)25)21(26)22(2)15-19-10-13-23(14-11-19)16-18-7-4-3-5-8-18/h3-5,7-8,17,19H,6,9-16H2,1-2H3
• InChIKey: YRCZSEIKOBTFFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6516854
• LogD (pH = 7.4): -0.05266136
• Log P: 1.5431038
• 摩尔折射率: 104.2304 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: 1.43
• LOG S: -3.03
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6