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

• ChemBase ID: 778522
• Molecular Formular: C17H25N5O3
• Molecular Mass: 347.4121
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methylpiperidin-4-yl)-4-(pyridazine-4-carbonyl)-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-(1-methylpiperidin-4-yl)-4-(pyridazine-4-carbonyl)-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-(1-methylpiperidin-4-yl)-4-(pyridazin-4-ylcarbonyl)-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9702923
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -5.5017
• LogD (pH = 7.4): -4.2309127
• Log P: -4.1615453
• Molar Refractivity: 94.9783 cm^3
• Polarizability: 35.636173 Å^3
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -1.82
• LOG S: -1.49
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 3