1-(1-methylpiperidin-4-yl)-4-(pyridazine-4-carbonyl)-1,4-diazepane-6-carboxylic acid

• ChemBase编号: 778522
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: N1(C(=O)c2cnncc2)CC(C(=O)O)CN(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCN(CC(C1)C(=O)O)C(=O)c1ccnnc1
• InChI: InChI=1S/C17H25N5O3/c1-20-6-3-15(4-7-20)21-8-9-22(12-14(11-21)17(24)25)16(23)13-2-5-18-19-10-13/h2,5,10,14-15H,3-4,6-9,11-12H2,1H3,(H,24,25)
• InChIKey: SIPKHUDXRYENOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methylpiperidin-4-yl)-4-(pyridazine-4-carbonyl)-1,4-diazepane-6-carboxylic acid
• IUPAC传统名: 1-(1-methylpiperidin-4-yl)-4-(pyridazine-4-carbonyl)-1,4-diazepane-6-carboxylic acid
• 别名: 1-(1-methylpiperidin-4-yl)-4-(pyridazin-4-ylcarbonyl)-1,4-diazepane-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9702923
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -5.5017
• LogD (pH = 7.4): -4.2309127
• Log P: -4.1615453
• 摩尔折射率: 94.9783 cm^3
• 极化性: 35.636173 Å^3
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.82
• LOG S: -1.49
• 极化表面积: 89.87 Å^2
• 可自由旋转的化学键: 3