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

• ChemBase ID: 862292
• Molecular Formular: C17H30N4
• Molecular Mass: 290.4469
• Monoisotopic Mass: 290.24704698
• SMILES: N1(CCC(CC1)NCCNc1nccc(c1)C)CC(C)C
• Canonical SMILES: CC(CN1CCC(CC1)NCCNc1nccc(c1)C)C
• InChI: InChI=1S/C17H30N4/c1-14(2)13-21-10-5-16(6-11-21)18-8-9-20-17-12-15(3)4-7-19-17/h4,7,12,14,16,18H,5-6,8-11,13H2,1-3H3,(H,19,20)
• InChIKey: WKNJIVSCNJCNEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.8202348
• LogD (pH = 7.4): -1.1257423
• Log P: 2.2429364
• Molar Refractivity: 91.3693 cm^3
• Polarizability: 34.93926 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: 2.89
• LOG S: -2.78
• Polar Surface Area: 40.19 Å^2
• Rotatable Bonds: 7