N-[(1-benzylpiperidin-4-yl)methyl]-N,1-dimethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 535096
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(C(=O)N(CC2CCN(Cc3ccccc3)CC2)C)cc(=O)n(cc1)C
• Canonical SMILES: CN(C(=O)c1ccn(c(=O)c1)C)CC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-22-11-10-19(14-20(22)25)21(26)23(2)15-18-8-12-24(13-9-18)16-17-6-4-3-5-7-17/h3-7,10-11,14,18H,8-9,12-13,15-16H2,1-2H3
• InChIKey: BZAJZYQRZKTTIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzylpiperidin-4-yl)methyl]-N,1-dimethyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-[(1-benzylpiperidin-4-yl)methyl]-N,1-dimethyl-2-oxopyridine-4-carboxamide
• 别名: N-[(1-benzyl-4-piperidinyl)methyl]-N,1-dimethyl-2-oxo-1,2-dihydro-4-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6669087
• LogD (pH = 7.4): -0.067883745
• Log P: 1.5278814
• 摩尔折射率: 105.4385 cm^3
• 极化性: 39.95468 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.61
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 5