2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 426179
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C1(c2ncc(cc2)C)(CCN(CC(=O)NCc2ncccc2)CC1)O
• Canonical SMILES: O=C(CN1CCC(CC1)(O)c1ccc(cn1)C)NCc1ccccn1
• InChI: InChI=1S/C19H24N4O2/c1-15-5-6-17(21-12-15)19(25)7-10-23(11-8-19)14-18(24)22-13-16-4-2-3-9-20-16/h2-6,9,12,25H,7-8,10-11,13-14H2,1H3,(H,22,24)
• InChIKey: ICKWOFLZWPDAOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.124521
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.87267745
• LogD (pH = 7.4): 0.2502601
• Log P: 0.32105953
• 摩尔折射率: 95.4639 cm^3
• 极化性: 37.24086 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.81
• LOG S: -1.0
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5