5-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-N-(oxan-4-yl)pyridin-2-amine

• ChemBase ID: 421213
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: N1(C(=O)c2cnc(NC3CCOCC3)cc2)CC(Cn2cncc2)CCC1
• Canonical SMILES: O=C(c1ccc(nc1)NC1CCOCC1)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C20H27N5O2/c26-20(25-8-1-2-16(14-25)13-24-9-7-21-15-24)17-3-4-19(22-12-17)23-18-5-10-27-11-6-18/h3-4,7,9,12,15-16,18H,1-2,5-6,8,10-11,13-14H2,(H,22,23)
• InChIKey: SOILPVNRHBJMJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.778187
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.15321139
• LogD (pH = 7.4): 0.42910296
• Log P: 0.49923357
• Molar Refractivity: 105.8474 cm^3
• Polarizability: 39.317387 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.29
• LOG S: -3.45
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5