4-(5-methylpyridin-2-yl)-1-(2-propylpyridine-4-carbonyl)piperidin-4-ol

• ChemBase编号: 634848
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C(=O)(N1CCC(c2ncc(cc2)C)(CC1)O)c1cc(ncc1)CCC
• Canonical SMILES: CCCc1nccc(c1)C(=O)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C20H25N3O2/c1-3-4-17-13-16(7-10-21-17)19(24)23-11-8-20(25,9-12-23)18-6-5-15(2)14-22-18/h5-7,10,13-14,25H,3-4,8-9,11-12H2,1-2H3
• InChIKey: WLRTVDDGRHWLGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methylpyridin-2-yl)-1-(2-propylpyridine-4-carbonyl)piperidin-4-ol
• IUPAC传统名: 4-(5-methylpyridin-2-yl)-1-(2-propylpyridine-4-carbonyl)piperidin-4-ol
• 别名: 4-(5-methylpyridin-2-yl)-1-(2-propylisonicotinoyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8500085
• LogD (pH = 7.4): 1.9760888
• Log P: 1.9779412
• 摩尔折射率: 97.3311 cm^3
• 极化性: 37.263775 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.53
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 4