(2S)-2-hydroxy-N-{[1-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperidin-4-yl]methyl}propanamide

• ChemBase编号: 751495
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: c1c(=O)n(ncc1N1CCC(CNC(=O)[C@@H](O)C)CC1)C
• Canonical SMILES: O=C([C@@H](O)C)NCC1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C14H22N4O3/c1-10(19)14(21)15-8-11-3-5-18(6-4-11)12-7-13(20)17(2)16-9-12/h7,9-11,19H,3-6,8H2,1-2H3,(H,15,21)/t10-/m0/s1
• InChIKey: MPTCRSKOUXMDHN-JTQLQIEISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.473019
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1555337
• LogD (pH = 7.4): -1.1555326
• Log P: -1.1555322
• 摩尔折射率: 80.3915 cm^3
• 极化性: 29.781084 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: 4
• 质子供体: 2
• Log P: -1.13
• LOG S: -1.69
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 4