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

• ChemBase ID: 438952
• Molecular Formular: C22H31N5O2
• Molecular Mass: 397.51384
• Monoisotopic Mass: 397.24777526
• SMILES: C(=O)(N1CCC(CC1)CCn1nccc1)c1cnc(N(CC2OCCC2)C)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N(CC1CCCO1)C)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C22H31N5O2/c1-25(17-20-4-2-15-29-20)21-6-5-19(16-23-21)22(28)26-12-7-18(8-13-26)9-14-27-11-3-10-24-27/h3,5-6,10-11,16,18,20H,2,4,7-9,12-15,17H2,1H3
• InChIKey: IIQQNNBDXUNABG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1505075
• LogD (pH = 7.4): 2.238362
• Log P: 2.2396145
• Molar Refractivity: 125.6901 cm^3
• Polarizability: 42.908314 Å^3
• Polar Surface Area: 63.49 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: 1.98
• LOG S: -5.24
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 7