N3-(5-methylpyridin-2-yl)-N1-[1-(propan-2-yl)piperidin-4-yl]propane-1,3-diamine

• ChemBase ID: 421691
• Molecular Formular: C17H30N4
• Molecular Mass: 290.4469
• Monoisotopic Mass: 290.24704698
• SMILES: N1(CCC(CC1)NCCCNc1ncc(cc1)C)C(C)C
• Canonical SMILES: Cc1ccc(nc1)NCCCNC1CCN(CC1)C(C)C
• InChI: InChI=1S/C17H30N4/c1-14(2)21-11-7-16(8-12-21)18-9-4-10-19-17-6-5-15(3)13-20-17/h5-6,13-14,16,18H,4,7-12H2,1-3H3,(H,19,20)
• InChIKey: WWFDYEHQIPPYTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-(5-methylpyridin-2-yl)-N1-[1-(propan-2-yl)piperidin-4-yl]propane-1,3-diamine
• IUPAC Traditional name: N1-(1-isopropylpiperidin-4-yl)-N3-(5-methylpyridin-2-yl)propane-1,3-diamine
• Synonyms: N-(1-isopropylpiperidin-4-yl)-N'-(5-methylpyridin-2-yl)propane-1,3-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.061525
• LogD (pH = 7.4): -1.8929142
• Log P: 1.8319758
• Molar Refractivity: 91.6579 cm^3
• Polarizability: 34.940086 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: 2.46
• LOG S: -2.42
• Polar Surface Area: 40.19 Å^2
• Rotatable Bonds: 7