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

• ChemBase编号: 724074
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(=O)(N(CCc1ccccc1)C1CCN(CC1)C)c1cnc(NC(=O)C)cc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1ccc(nc1)NC(=O)C)CCc1ccccc1
• InChI: InChI=1S/C22H28N4O2/c1-17(27)24-21-9-8-19(16-23-21)22(28)26(20-11-13-25(2)14-12-20)15-10-18-6-4-3-5-7-18/h3-9,16,20H,10-15H2,1-2H3,(H,23,24,27)
• InChIKey: POSHWZKVSQUQRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.00395
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8808511
• LogD (pH = 7.4): 0.8826558
• Log P: 1.9256742
• 摩尔折射率: 112.7681 cm^3
• 极化性: 42.269173 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.31
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6