4-(5-methylpyridin-2-yl)-1-(2-methylpyridine-3-carbonyl)piperidin-4-ol

• ChemBase编号: 353360
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: C(=O)(c1c(nccc1)C)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1cccnc1C
• InChI: InChI=1S/C18H21N3O2/c1-13-5-6-16(20-12-13)18(23)7-10-21(11-8-18)17(22)15-4-3-9-19-14(15)2/h3-6,9,12,23H,7-8,10-11H2,1-2H3
• InChIKey: KTRCNOOQUUDRSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methylpyridin-2-yl)-1-(2-methylpyridine-3-carbonyl)piperidin-4-ol
• IUPAC传统名: 4-(5-methylpyridin-2-yl)-1-(2-methylpyridine-3-carbonyl)piperidin-4-ol
• 别名: 4-(5-methylpyridin-2-yl)-1-[(2-methylpyridin-3-yl)carbonyl]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): 0.6696529
• LogD (pH = 7.4): 0.8305101
• Log P: 0.8328367
• 摩尔折射率: 88.1032 cm^3
• 极化性: 33.585308 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.04
• LOG S: -2.81
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2