N-(3-hydroxy-3-phenylpropyl)-N-methyl-2-(methylamino)pyridine-4-carboxamide

• ChemBase编号: 690902
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: C(=O)(c1cc(ncc1)NC)N(CCC(c1ccccc1)O)C
• Canonical SMILES: CNc1nccc(c1)C(=O)N(CCC(c1ccccc1)O)C
• InChI: InChI=1S/C17H21N3O2/c1-18-16-12-14(8-10-19-16)17(22)20(2)11-9-15(21)13-6-4-3-5-7-13/h3-8,10,12,15,21H,9,11H2,1-2H3,(H,18,19)
• InChIKey: IJTOJVHODNQZGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-2-(methylamino)pyridine-4-carboxamide
• IUPAC传统名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-2-(methylamino)pyridine-4-carboxamide
• 别名: N-(3-hydroxy-3-phenylpropyl)-N-methyl-2-(methylamino)isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.442646
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1843939
• LogD (pH = 7.4): 1.2736247
• Log P: 1.2748994
• 摩尔折射率: 88.7207 cm^3
• 极化性: 32.818165 Å^3
• 极化表面积: 65.46 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: 2
• Log P: 1.2
• LOG S: -2.41
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6