N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-2-(methylamino)pyridine-4-carboxamide

• ChemBase编号: 832037
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: C(=O)(N(CC1CCN(Cc2ccccc2)CC1)C)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)N(CC1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C21H28N4O/c1-22-20-14-19(8-11-23-20)21(26)24(2)15-18-9-12-25(13-10-18)16-17-6-4-3-5-7-17/h3-8,11,14,18H,9-10,12-13,15-16H2,1-2H3,(H,22,23)
• InChIKey: UVIBYCUGLXZZED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-2-(methylamino)pyridine-4-carboxamide
• IUPAC传统名: N-[(1-benzylpiperidin-4-yl)methyl]-N-methyl-2-(methylamino)pyridine-4-carboxamide
• 别名: N-[(1-benzyl-4-piperidinyl)methyl]-N-methyl-2-(methylamino)isonicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.95255303
• LogD (pH = 7.4): 0.7356426
• Log P: 2.3326814
• 摩尔折射率: 108.1619 cm^3
• 极化性: 40.373062 Å^3
• 极化表面积: 48.47 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: 1
• Log P: 2.17
• LOG S: -3.62
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6