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

• ChemBase ID: 428561
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: C(=O)(N1CCC(Cn2nccc2)CC1)c1cnc(NCC2OCCCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCC1CCCCO1)N1CCC(CC1)Cn1cccn1
• InChI: InChI=1S/C21H29N5O2/c27-21(25-11-7-17(8-12-25)16-26-10-3-9-24-26)18-5-6-20(22-14-18)23-15-19-4-1-2-13-28-19/h3,5-6,9-10,14,17,19H,1-2,4,7-8,11-13,15-16H2,(H,22,23)
• InChIKey: UYHNQTLWVMFFNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.088026
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5598899
• LogD (pH = 7.4): 1.6805072
• Log P: 1.6823025
• Molar Refractivity: 121.3783 cm^3
• Polarizability: 41.070686 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.7
• LOG S: -5.17
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6