N1-(4-methylpyridin-2-yl)-N2-[1-(oxolane-2-carbonyl)piperidin-4-yl]ethane-1,2-diamine

• ChemBase ID: 420798
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: C(=O)(N1CCC(CC1)NCCNc1nccc(c1)C)C1OCCC1
• Canonical SMILES: Cc1ccnc(c1)NCCNC1CCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C18H28N4O2/c1-14-4-7-20-17(13-14)21-9-8-19-15-5-10-22(11-6-15)18(23)16-3-2-12-24-16/h4,7,13,15-16,19H,2-3,5-6,8-12H2,1H3,(H,20,21)
• InChIKey: GZMRORISPGZMEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1-(4-methylpyridin-2-yl)-N2-[1-(oxolane-2-carbonyl)piperidin-4-yl]ethane-1,2-diamine
• IUPAC Traditional name: N1-(4-methylpyridin-2-yl)-N2-[1-(oxolane-2-carbonyl)piperidin-4-yl]ethane-1,2-diamine
• Synonyms: N-(4-methylpyridin-2-yl)-N'-[1-(tetrahydrofuran-2-ylcarbonyl)piperidin-4-yl]ethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.952457
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.8939998
• LogD (pH = 7.4): -1.5344837
• Log P: 0.6691597
• Molar Refractivity: 95.636 cm^3
• Polarizability: 36.40518 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.56
• LOG S: -2.1
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 6