6-{4-[(5-methylnaphthalen-1-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide

• ChemBase编号: 720936
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: N1(c2ncc(C(=O)N)cc2)CCN(Cc2c3c(c(ccc3)C)ccc2)CC1
• Canonical SMILES: NC(=O)c1ccc(nc1)N1CCN(CC1)Cc1cccc2c1cccc2C
• InChI: InChI=1S/C22H24N4O/c1-16-4-2-7-20-18(5-3-6-19(16)20)15-25-10-12-26(13-11-25)21-9-8-17(14-24-21)22(23)27/h2-9,14H,10-13,15H2,1H3,(H2,23,27)
• InChIKey: HOSCBYBVUFIBSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(5-methylnaphthalen-1-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide
• IUPAC传统名: 6-{4-[(5-methylnaphthalen-1-yl)methyl]piperazin-1-yl}pyridine-3-carboxamide
• 别名: 6-{4-[(5-methyl-1-naphthyl)methyl]piperazin-1-yl}nicotinamide

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.152031
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.76718605
• LogD (pH = 7.4): 2.5470135
• Log P: 3.383206
• 摩尔折射率: 109.8757 cm^3
• 极化性: 42.302757 Å^3
• 极化表面积: 62.46 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.55
• 极化表面积: 62.46 Å^2