N-[(1-benzylpiperidin-4-yl)methyl]-5-cyano-N,4-dimethyl-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase编号: 337577
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(c(c(c(=O)[nH]c1)C#N)C)C(=O)N(CC1CCN(Cc2ccccc2)CC1)C
• Canonical SMILES: N#Cc1c(=O)[nH]cc(c1C)C(=O)N(CC1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C22H26N4O2/c1-16-19(12-23)21(27)24-13-20(16)22(28)25(2)14-18-8-10-26(11-9-18)15-17-6-4-3-5-7-17/h3-7,13,18H,8-11,14-15H2,1-2H3,(H,24,27)
• InChIKey: GEGNKRGZPBABPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.000984
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3416567
• LogD (pH = 7.4): -0.030252084
• Log P: 0.10334675
• 摩尔折射率: 109.8774 cm^3
• 极化性: 41.63596 Å^3
• 极化表面积: 76.44 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: 4
• 质子供体: 1
• Log P: 0.91
• LOG S: -3.0
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 5