6-[(4-benzylpiperidin-1-yl)methyl]-2-oxo-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 313486
• 分子式: C26H33N5O2
• 平均质量: 447.57252
• 单一同位素质量: 447.26342532
• SMILES: c1(c(n(nc1C)C)C)CNC(=O)c1c(=O)[nH]c(cc1)CN1CCC(Cc2ccccc2)CC1
• Canonical SMILES: Cc1nn(c(c1CNC(=O)c1ccc([nH]c1=O)CN1CCC(CC1)Cc1ccccc1)C)C
• InChI: InChI=1S/C26H33N5O2/c1-18-24(19(2)30(3)29-18)16-27-25(32)23-10-9-22(28-26(23)33)17-31-13-11-21(12-14-31)15-20-7-5-4-6-8-20/h4-10,21H,11-17H2,1-3H3,(H,27,32)(H,28,33)
• InChIKey: AVAPZFLUUVLXCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4-benzylpiperidin-1-yl)methyl]-2-oxo-N-[(trimethyl-1H-pyrazol-4-yl)methyl]-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-[(4-benzylpiperidin-1-yl)methyl]-2-oxo-N-[(trimethylpyrazol-4-yl)methyl]-1H-pyridine-3-carboxamide
• 别名: 6-[(4-benzyl-1-piperidinyl)methyl]-2-oxo-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.175039
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.40201426
• LogD (pH = 7.4): 1.3645744
• Log P: 2.0837703
• 摩尔折射率: 144.5719 cm^3
• 极化性: 49.72143 Å^3
• 极化表面积: 79.26 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: 5
• 质子供体: 2
• Log P: 2.21
• LOG S: -6.43
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 7