6-{3-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-3-oxopropyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 660997
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: n1[nH]c(=O)ccc1CCC(=O)N1CCC(N2CC(O)CCC2)CC1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)C(=O)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C17H26N4O3/c22-15-2-1-9-21(12-15)14-7-10-20(11-8-14)17(24)6-4-13-3-5-16(23)19-18-13/h3,5,14-15,22H,1-2,4,6-12H2,(H,19,23)
• InChIKey: BMVPVPSMYIRQEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-3-oxopropyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-{3-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]-3-oxopropyl}-2H-pyridazin-3-one
• 别名: 6-[3-(3-hydroxy-1,4'-bipiperidin-1'-yl)-3-oxopropyl]-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 10.52291
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.3090105
• LogD (pH = 7.4): -2.8062289
• Log P: -1.1928349
• 摩尔折射率: 91.9009 cm^3
• 极化性: 34.937817 Å^3
• 极化表面积: 85.24 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: -0.8
• LOG S: -2.27
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 4