2-(6-methoxypyridin-3-yl)-5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridine

• ChemBase编号: 730990
• 分子式: C25H27N3O2
• 平均质量: 401.50078
• 单一同位素质量: 401.21032712
• SMILES: C(=O)(N1CCC(CC1)CCc1ccccc1)c1cnc(c2cnc(cc2)OC)cc1
• Canonical SMILES: COc1ccc(cn1)c1ccc(cn1)C(=O)N1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C25H27N3O2/c1-30-24-12-10-21(17-27-24)23-11-9-22(18-26-23)25(29)28-15-13-20(14-16-28)8-7-19-5-3-2-4-6-19/h2-6,9-12,17-18,20H,7-8,13-16H2,1H3
• InChIKey: VNHGNGUUWWQDKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-methoxypyridin-3-yl)-5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridine
• IUPAC传统名: 2-(6-methoxypyridin-3-yl)-5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridine
• 别名: 6'-methoxy-5-{[4-(2-phenylethyl)piperidin-1-yl]carbonyl}-2,3'-bipyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.465223
• LogD (pH = 7.4): 4.466071
• Log P: 4.466082
• 摩尔折射率: 118.1445 cm^3
• 极化性: 46.54575 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 3.69
• LOG S: -5.28
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6