1-(1,3-benzoxazol-2-yl)-N-[2-methoxy-1-(pyridin-2-yl)ethyl]piperidin-4-amine

• ChemBase ID: 430456
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: c1(nc2c(o1)cccc2)N1CCC(NC(c2ncccc2)COC)CC1
• Canonical SMILES: COCC(c1ccccn1)NC1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C20H24N4O2/c1-25-14-18(16-6-4-5-11-21-16)22-15-9-12-24(13-10-15)20-23-17-7-2-3-8-19(17)26-20/h2-8,11,15,18,22H,9-10,12-14H2,1H3
• InChIKey: JDUDSGAVYNEUBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3-benzoxazol-2-yl)-N-[2-methoxy-1-(pyridin-2-yl)ethyl]piperidin-4-amine
• IUPAC Traditional name: 1-(1,3-benzoxazol-2-yl)-N-[2-methoxy-1-(pyridin-2-yl)ethyl]piperidin-4-amine
• Synonyms: 1-(1,3-benzoxazol-2-yl)-N-(2-methoxy-1-pyridin-2-ylethyl)piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.073677026
• LogD (pH = 7.4): 1.8065408
• Log P: 2.5091708
• Molar Refractivity: 99.5037 cm^3
• Polarizability: 39.878654 Å^3
• Polar Surface Area: 63.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.6
• LOG S: -1.68
• Polar Surface Area: 63.42 Å^2
• Rotatable Bonds: 6