6-cyano-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)pyridine-3-carboxamide

• ChemBase编号: 773616
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: C(=O)(N(CCc1ccccc1)C1CCN(CC1)C)c1cnc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cn1)C(=O)N(C1CCN(CC1)C)CCc1ccccc1
• InChI: InChI=1S/C21H24N4O/c1-24-12-10-20(11-13-24)25(14-9-17-5-3-2-4-6-17)21(26)18-7-8-19(15-22)23-16-18/h2-8,16,20H,9-14H2,1H3
• InChIKey: GUYDIFSQQVGGJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyano-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)pyridine-3-carboxamide
• IUPAC传统名: 6-cyano-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)pyridine-3-carboxamide
• 别名: 6-cyano-N-(1-methyl-4-piperidinyl)-N-(2-phenylethyl)nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.46280193
• LogD (pH = 7.4): 1.3013691
• Log P: 2.3354528
• 摩尔折射率: 102.9412 cm^3
• 极化性: 39.22792 Å^3
• 极化表面积: 60.23 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: 0
• Log P: 2.06
• LOG S: -3.77
• 极化表面积: 60.23 Å^2
• 可自由旋转的化学键: 5