2-(3-hydroxypiperidin-1-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}acetamide

• ChemBase编号: 458776
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)CN2CC(O)CCC2)CC1)C
• Canonical SMILES: OC1CCCN(C1)CC(=O)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H29N5O3/c1-21-18(26)9-15(11-20-21)23-7-4-14(5-8-23)10-19-17(25)13-22-6-2-3-16(24)12-22/h9,11,14,16,24H,2-8,10,12-13H2,1H3,(H,19,25)
• InChIKey: XIKHYWGEGWKVQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypiperidin-1-yl)-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}acetamide
• IUPAC传统名: 2-(3-hydroxypiperidin-1-yl)-N-{[1-(1-methyl-6-oxopyridazin-4-yl)piperidin-4-yl]methyl}acetamide
• 别名: 2-(3-hydroxy-1-piperidinyl)-N-{[1-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-4-piperidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.774501
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9877393
• LogD (pH = 7.4): -1.4714476
• Log P: -1.2400874
• 摩尔折射率: 101.1279 cm^3
• 极化性: 37.92272 Å^3
• 极化表面积: 88.48 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: -0.67
• LOG S: -2.59
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 5