2-{3-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]piperidin-1-yl}acetamide

• ChemBase编号: 354435
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: C(=O)(C1CN(CC(=O)N)CCC1)N1CCC(c2ncc(cc2)C)(CC1)O
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C19H28N4O3/c1-14-4-5-16(21-11-14)19(26)6-9-23(10-7-19)18(25)15-3-2-8-22(12-15)13-17(20)24/h4-5,11,15,26H,2-3,6-10,12-13H2,1H3,(H2,20,24)
• InChIKey: QDQJMMCWPVYUFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{3-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidine-1-carbonyl]piperidin-1-yl}acetamide
• 别名: 2-(3-{[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]carbonyl}piperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.396868
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7463293
• LogD (pH = 7.4): -0.9859594
• Log P: -0.6214615
• 摩尔折射率: 98.4772 cm^3
• 极化性: 38.256313 Å^3
• 极化表面积: 99.76 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: 5
• 质子供体: 2
• Log P: -0.54
• LOG S: -2.68
• 极化表面积: 99.76 Å^2
• 可自由旋转的化学键: 4