N-(oxan-3-ylmethyl)-5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine

• ChemBase ID: 415545
• Molecular Formular: C22H31N5O2
• Molecular Mass: 397.51384
• Monoisotopic Mass: 397.24777526
• SMILES: C(=O)(N1CCC(CC1)CCn1nccc1)c1cnc(NCC2COCCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCC1CCCOC1)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C22H31N5O2/c28-22(26-11-6-18(7-12-26)8-13-27-10-2-9-25-27)20-4-5-21(24-16-20)23-15-19-3-1-14-29-17-19/h2,4-5,9-10,16,18-19H,1,3,6-8,11-15,17H2,(H,23,24)
• InChIKey: LMBFIZWIVDLLKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxan-3-ylmethyl)-5-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine
• IUPAC Traditional name: N-(oxan-3-ylmethyl)-5-{4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}pyridin-2-amine
• Synonyms: 5-({4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)-N-(tetrahydro-2H-pyran-3-ylmethyl)-2-pyridinamine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5212677
• LogD (pH = 7.4): 1.6472154
• Log P: 1.6491033
• Molar Refractivity: 126.3953 cm^3
• Polarizability: 42.908916 Å^3
• Polar Surface Area: 72.28 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 5
• H Donor: 1
• Log P: 1.59
• LOG S: -5.53
• Polar Surface Area: 72.28 Å^2