4-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase ID: 494035
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: N1(C(=O)c2cc(ncc2)N)CC(OCc2cnccc2)CCC1
• Canonical SMILES: Nc1nccc(c1)C(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C17H20N4O2/c18-16-9-14(5-7-20-16)17(22)21-8-2-4-15(11-21)23-12-13-3-1-6-19-10-13/h1,3,5-7,9-10,15H,2,4,8,11-12H2,(H2,18,20)
• InChIKey: GNGZLKHTOHFSSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC Traditional name: 4-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]pyridin-2-amine
• Synonyms: 4-{[3-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5638129
• LogD (pH = 7.4): 0.7418979
• Log P: 0.7444871
• Molar Refractivity: 88.4972 cm^3
• Polarizability: 33.115574 Å^3
• Polar Surface Area: 81.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.04
• LOG S: -1.52
• Polar Surface Area: 81.34 Å^2
• Rotatable Bonds: 4