2-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}pyridine

• ChemBase编号: 731299
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: c1(C(=O)C2CN(Cc3ncccc3)CCC2)cc(c(c(c1)C)OC)C
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C21H26N2O2/c1-15-11-18(12-16(2)21(15)25-3)20(24)17-7-6-10-23(13-17)14-19-8-4-5-9-22-19/h4-5,8-9,11-12,17H,6-7,10,13-14H2,1-3H3
• InChIKey: ITOLHAUUQSTUHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}pyridine
• IUPAC传统名: 2-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}pyridine
• 别名: (4-methoxy-3,5-dimethylphenyl)[1-(2-pyridinylmethyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.731024
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0715969
• LogD (pH = 7.4): 3.4697332
• Log P: 3.6308708
• 摩尔折射率: 100.5122 cm^3
• 极化性: 38.81757 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: -3.34
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 4