N1-[1-(2-methylpropyl)piperidin-4-yl]-N2-(3-methylpyridin-4-yl)ethane-1,2-diamine

• ChemBase ID: 828931
• Molecular Formular: C17H30N4
• Molecular Mass: 290.4469
• Monoisotopic Mass: 290.24704698
• SMILES: N1(CCC(CC1)NCCNc1c(cncc1)C)CC(C)C
• Canonical SMILES: CC(CN1CCC(CC1)NCCNc1ccncc1C)C
• InChI: InChI=1S/C17H30N4/c1-14(2)13-21-10-5-16(6-11-21)19-8-9-20-17-4-7-18-12-15(17)3/h4,7,12,14,16,19H,5-6,8-11,13H2,1-3H3,(H,18,20)
• InChIKey: MFYJWHIZRXXQDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1-[1-(2-methylpropyl)piperidin-4-yl]-N2-(3-methylpyridin-4-yl)ethane-1,2-diamine
• IUPAC Traditional name: N1-[1-(2-methylpropyl)piperidin-4-yl]-N2-(3-methylpyridin-4-yl)ethane-1,2-diamine
• Synonyms: N-(1-isobutylpiperidin-4-yl)-N'-(3-methylpyridin-4-yl)ethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.0353885
• LogD (pH = 7.4): -2.6608038
• Log P: 1.6484787
• Molar Refractivity: 91.0558 cm^3
• Polarizability: 34.93656 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: 2.9
• LOG S: -2.79
• Polar Surface Area: 40.19 Å^2
• Rotatable Bonds: 7