N2-(1-benzylpiperidin-4-yl)-N1-(3-methylpyridin-2-yl)ethane-1,2-diamine

• ChemBase ID: 502928
• Molecular Formular: C20H28N4
• Molecular Mass: 324.46312
• Monoisotopic Mass: 324.23139692
• SMILES: c1(ncccc1C)NCCNC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: Cc1cccnc1NCCNC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C20H28N4/c1-17-6-5-11-22-20(17)23-13-12-21-19-9-14-24(15-10-19)16-18-7-3-2-4-8-18/h2-8,11,19,21H,9-10,12-16H2,1H3,(H,22,23)
• InChIKey: QDEGZAQXSTYFKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-(1-benzylpiperidin-4-yl)-N1-(3-methylpyridin-2-yl)ethane-1,2-diamine
• IUPAC Traditional name: N2-(1-benzylpiperidin-4-yl)-N1-(3-methylpyridin-2-yl)ethane-1,2-diamine
• Synonyms: N-(1-benzylpiperidin-4-yl)-N'-(3-methylpyridin-2-yl)ethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.6133208
• LogD (pH = 7.4): -0.03240597
• Log P: 2.7231061
• Molar Refractivity: 102.2377 cm^3
• Polarizability: 39.02945 Å^3
• Polar Surface Area: 40.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.08
• LOG S: -3.19
• Polar Surface Area: 40.19 Å^2
• Rotatable Bonds: 7