N-ethyl-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase ID: 722908
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: C(=O)(N1CCC(CC1)Oc1cnccc1)c1cnc(NCC)cc1
• Canonical SMILES: CCNc1ccc(cn1)C(=O)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C18H22N4O2/c1-2-20-17-6-5-14(12-21-17)18(23)22-10-7-15(8-11-22)24-16-4-3-9-19-13-16/h3-6,9,12-13,15H,2,7-8,10-11H2,1H3,(H,20,21)
• InChIKey: BSJCRUZATVUYBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• IUPAC Traditional name: N-ethyl-5-[4-(pyridin-3-yloxy)piperidine-1-carbonyl]pyridin-2-amine
• Synonyms: N-ethyl-5-{[4-(3-pyridinyloxy)-1-piperidinyl]carbonyl}-2-pyridinamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 1.53
• LOG S: -4.19

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7146385
• LogD (pH = 7.4): 0.90928733
• Log P: 0.91214824
• Molar Refractivity: 93.8561 cm^3
• Polarizability: 34.943855 Å^3
• Polar Surface Area: 67.35 Å^2