1-methyl-4-[4-(6-methylpyridin-2-yl)piperazine-1-carbonyl]piperidin-4-ol

• ChemBase编号: 331695
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: C(=O)(N1CCN(c2nc(ccc2)C)CC1)C1(CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)(O)C(=O)N1CCN(CC1)c1cccc(n1)C
• InChI: InChI=1S/C17H26N4O2/c1-14-4-3-5-15(18-14)20-10-12-21(13-11-20)16(22)17(23)6-8-19(2)9-7-17/h3-5,23H,6-13H2,1-2H3
• InChIKey: MZKJNVCQMXGDIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[4-(6-methylpyridin-2-yl)piperazine-1-carbonyl]piperidin-4-ol
• IUPAC传统名: 1-methyl-4-[4-(6-methylpyridin-2-yl)piperazine-1-carbonyl]piperidin-4-ol
• 别名: 1-methyl-4-{[4-(6-methylpyridin-2-yl)piperazin-1-yl]carbonyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 12.727119
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.0936193
• LogD (pH = 7.4): -1.0152516
• Log P: 0.101164095
• 摩尔折射率: 90.7491 cm^3
• 极化性: 34.49541 Å^3
• 极化表面积: 59.91 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: -0.05
• LOG S: -2.79
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 2