6-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 855792
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: c1(C(=O)N2CCN(C3CCN(CC3)C)CC2)[nH]c(=O)ccc1
• Canonical SMILES: CN1CCC(CC1)N1CCN(CC1)C(=O)c1cccc(=O)[nH]1
• InChI: InChI=1S/C16H24N4O2/c1-18-7-5-13(6-8-18)19-9-11-20(12-10-19)16(22)14-3-2-4-15(21)17-14/h2-4,13H,5-12H2,1H3,(H,17,21)
• InChIKey: FFMXOFAGQYAOJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-[4-(1-methylpiperidin-4-yl)piperazine-1-carbonyl]-1H-pyridin-2-one
• 别名: 6-{[4-(1-methylpiperidin-4-yl)piperazin-1-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.699247
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.769125
• LogD (pH = 7.4): -2.5731602
• Log P: -1.2878051
• 摩尔折射率: 88.4674 cm^3
• 极化性: 33.005116 Å^3
• 极化表面积: 55.89 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: -0.99
• LOG S: -1.89
• 极化表面积: 59.65 Å^2
• 可自由旋转的化学键: 2