3-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}pyridine

• ChemBase编号: 427851
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: c1(C(=O)C2CN(Cc3cnccc3)CCC2)cc(c(c(c1)C)OC)C
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C21H26N2O2/c1-15-10-19(11-16(2)21(15)25-3)20(24)18-7-5-9-23(14-18)13-17-6-4-8-22-12-17/h4,6,8,10-12,18H,5,7,9,13-14H2,1-3H3
• InChIKey: XAMJTDVBOLHIDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}pyridine
• IUPAC传统名: 3-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}pyridine
• 别名: (4-methoxy-3,5-dimethylphenyl)[1-(3-pyridinylmethyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.731812
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2598299
• LogD (pH = 7.4): 2.9936943
• Log P: 3.549399
• 摩尔折射率: 101.0344 cm^3
• 极化性: 38.816715 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.85
• LOG S: -2.98
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4