2-(methylamino)-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)pyridine-4-carboxamide

• ChemBase编号: 479221
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: C(=O)(N(CCc1ccccc1)C1CCN(CC1)C)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)N(C1CCN(CC1)C)CCc1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-22-20-16-18(8-12-23-20)21(26)25(19-10-13-24(2)14-11-19)15-9-17-6-4-3-5-7-17/h3-8,12,16,19H,9-11,13-15H2,1-2H3,(H,22,23)
• InChIKey: AJKULBCNDRSCTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)pyridine-4-carboxamide
• IUPAC传统名: 2-(methylamino)-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)pyridine-4-carboxamide
• 别名: 2-(methylamino)-N-(1-methyl-4-piperidinyl)-N-(2-phenylethyl)isonicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7395226
• LogD (pH = 7.4): 1.1031867
• Log P: 2.1607418
• 摩尔折射率: 108.0989 cm^3
• 极化性: 40.37504 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.03
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6