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

• ChemBase编号: 622098
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: c1(C(=O)C2CN(Cc3ccncc3)CCC2)cc(c(c(c1)C)OC)C
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)Cc1ccncc1
• InChI: InChI=1S/C21H26N2O2/c1-15-11-19(12-16(2)21(15)25-3)20(24)18-5-4-10-23(14-18)13-17-6-8-22-9-7-17/h6-9,11-12,18H,4-5,10,13-14H2,1-3H3
• InChIKey: QYYQDOQWLOYMQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.731825
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1699775
• LogD (pH = 7.4): 2.923032
• Log P: 3.549399
• 摩尔折射率: 101.0344 cm^3
• 极化性: 38.816456 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: -2.99
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4