N3-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N1-(pyridin-3-yl)propane-1,3-diamine

• ChemBase ID: 441713
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: c1(nc2c(o1)cccc2)N1CCC(CC1)NCCCNc1cnccc1
• Canonical SMILES: C(CNc1cccnc1)CNC1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C20H25N5O/c1-2-7-19-18(6-1)24-20(26-19)25-13-8-16(9-14-25)22-11-4-12-23-17-5-3-10-21-15-17/h1-3,5-7,10,15-16,22-23H,4,8-9,11-14H2
• InChIKey: KLCOERZEHLAKPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N1-(pyridin-3-yl)propane-1,3-diamine
• IUPAC Traditional name: N3-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N1-(pyridin-3-yl)propane-1,3-diamine
• Synonyms: N-[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]-N'-pyridin-3-ylpropane-1,3-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6652784
• LogD (pH = 7.4): -0.8362532
• Log P: 1.8727038
• Molar Refractivity: 103.7727 cm^3
• Polarizability: 40.337826 Å^3
• Polar Surface Area: 66.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.69
• LOG S: -2.2
• Polar Surface Area: 66.22 Å^2
• Rotatable Bonds: 7