N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide

• ChemBase编号: 602893
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: n1(c(=O)cccc1C)CCC(=O)N(CC1CCN(Cc2ccccc2)CC1)C
• Canonical SMILES: CN(C(=O)CCn1c(C)cccc1=O)CC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C23H31N3O2/c1-19-7-6-10-23(28)26(19)16-13-22(27)24(2)17-21-11-14-25(15-12-21)18-20-8-4-3-5-9-20/h3-10,21H,11-18H2,1-2H3
• InChIKey: XIAMHHJJXIPVDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-3-(6-methyl-2-oxo-1,2-dihydropyridin-1-yl)propanamide
• IUPAC传统名: N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-3-(2-methyl-6-oxopyridin-1-yl)propanamide
• 别名: N-[(1-benzyl-4-piperidinyl)methyl]-N-methyl-3-(6-methyl-2-oxo-1(2H)-pyridinyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.184893
• LogD (pH = 7.4): 0.41413105
• Log P: 2.0098963
• 摩尔折射率: 116.0424 cm^3
• 极化性: 43.641666 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 2.04
• LOG S: -3.72
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 7