1-[2-(dimethylamino)-6-(2-methylphenyl)pyridine-3-carbonyl]piperidin-4-ol

• ChemBase编号: 414391
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(c(nc(c2c(C)cccc2)cc1)N(C)C)C(=O)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)C(=O)c1ccc(nc1N(C)C)c1ccccc1C
• InChI: InChI=1S/C20H25N3O2/c1-14-6-4-5-7-16(14)18-9-8-17(19(21-18)22(2)3)20(25)23-12-10-15(24)11-13-23/h4-9,15,24H,10-13H2,1-3H3
• InChIKey: DOFLZGSBIXPNRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-6-(2-methylphenyl)pyridine-3-carbonyl]piperidin-4-ol
• IUPAC传统名: 1-[2-(dimethylamino)-6-(2-methylphenyl)pyridine-3-carbonyl]piperidin-4-ol
• 别名: 1-{[2-(dimethylamino)-6-(2-methylphenyl)-3-pyridinyl]carbonyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 15.177556
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5857399
• LogD (pH = 7.4): 2.6201663
• Log P: 2.6206238
• 摩尔折射率: 101.0447 cm^3
• 极化性: 38.905514 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -4.69
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 2