2,6-dimethoxy-3-{5-[3-(methoxymethyl)piperidine-1-carbonyl]pyridin-2-yl}pyridine

• ChemBase编号: 836604
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: N1(C(=O)c2cnc(c3c(nc(cc3)OC)OC)cc2)CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1ccc(nc1)c1ccc(nc1OC)OC
• InChI: InChI=1S/C20H25N3O4/c1-25-13-14-5-4-10-23(12-14)20(24)15-6-8-17(21-11-15)16-7-9-18(26-2)22-19(16)27-3/h6-9,11,14H,4-5,10,12-13H2,1-3H3
• InChIKey: LVNGHUMUGMIUFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.205744
• LogD (pH = 7.4): 2.2058835
• Log P: 2.2058852
• 摩尔折射率: 102.1283 cm^3
• 极化性: 40.21898 Å^3
• 极化表面积: 73.78 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: 6
• 质子供体: 0
• Log P: 0.92
• LOG S: -2.69
• 极化表面积: 73.78 Å^2
• 可自由旋转的化学键: 6