N,1-dimethyl-N-[(3-{[1-(pyridine-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperidin-4-amine

• ChemBase ID: 365288
• Molecular Formular: C26H36N4O2
• Molecular Mass: 436.58964
• Monoisotopic Mass: 436.28382641
• SMILES: N1(C(=O)c2ncccc2)CC(COc2cc(CN(C3CCN(CC3)C)C)ccc2)CCC1
• Canonical SMILES: CN1CCC(CC1)N(Cc1cccc(c1)OCC1CCCN(C1)C(=O)c1ccccn1)C
• InChI: InChI=1S/C26H36N4O2/c1-28-15-11-23(12-16-28)29(2)18-21-7-5-9-24(17-21)32-20-22-8-6-14-30(19-22)26(31)25-10-3-4-13-27-25/h3-5,7,9-10,13,17,22-23H,6,8,11-12,14-16,18-20H2,1-2H3
• InChIKey: APGGZZQGPUPJEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1-dimethyl-N-[(3-{[1-(pyridine-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperidin-4-amine
• IUPAC Traditional name: N,1-dimethyl-N-[(3-{[1-(pyridine-2-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperidin-4-amine
• Synonyms: N,1-dimethyl-N-(3-{[1-(2-pyridinylcarbonyl)-3-piperidinyl]methoxy}benzyl)-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.4423878
• LogD (pH = 7.4): 0.056239657
• Log P: 2.5619876
• Molar Refractivity: 129.0981 cm^3
• Polarizability: 49.919384 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.96
• LOG S: -2.72
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 7