2-(2,6-dimethoxy-4-methylphenyl)-5-[3-(methoxymethyl)piperidine-1-carbonyl]pyridine

• ChemBase编号: 715666
• 分子式: C22H28N2O4
• 平均质量: 384.46872
• 单一同位素质量: 384.20490739
• SMILES: N1(C(=O)c2cnc(c3c(cc(cc3OC)C)OC)cc2)CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1ccc(nc1)c1c(OC)cc(cc1OC)C
• InChI: InChI=1S/C22H28N2O4/c1-15-10-19(27-3)21(20(11-15)28-4)18-8-7-17(12-23-18)22(25)24-9-5-6-16(13-24)14-26-2/h7-8,10-12,16H,5-6,9,13-14H2,1-4H3
• InChIKey: WTHNXEUAUUFDPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dimethoxy-4-methylphenyl)-5-[3-(methoxymethyl)piperidine-1-carbonyl]pyridine
• IUPAC传统名: 2-(2,6-dimethoxy-4-methylphenyl)-5-[3-(methoxymethyl)piperidine-1-carbonyl]pyridine
• 别名: 2-(2,6-dimethoxy-4-methylphenyl)-5-{[3-(methoxymethyl)piperidin-1-yl]carbonyl}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7480102
• LogD (pH = 7.4): 2.7480633
• Log P: 2.748064
• 摩尔折射率: 108.6994 cm^3
• 极化性: 42.87089 Å^3
• 极化表面积: 60.89 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: 5
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.99
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 6