N-methyl-N-(oxan-2-ylmethyl)-5-[4-(1H-pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-amine

• ChemBase ID: 490266
• Molecular Formular: C22H31N5O2
• Molecular Mass: 397.51384
• Monoisotopic Mass: 397.24777526
• SMILES: C(=O)(N1CCC(Cn2nccc2)CC1)c1cnc(N(CC2OCCCC2)C)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N(CC1CCCCO1)C)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C22H31N5O2/c1-25(17-20-5-2-3-14-29-20)21-7-6-19(15-23-21)22(28)26-12-8-18(9-13-26)16-27-11-4-10-24-27/h4,6-7,10-11,15,18,20H,2-3,5,8-9,12-14,16-17H2,1H3
• InChIKey: DCCFNXQBZNNPTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.228462
• LogD (pH = 7.4): 2.316316
• Log P: 2.317568
• Molar Refractivity: 125.6131 cm^3
• Polarizability: 42.908302 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.88
• LOG S: -5.05
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 6