N-[(2-aminopyridin-3-yl)methyl]-4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 844525
• Molecular Formular: C22H30N4O3
• Molecular Mass: 398.4986
• Monoisotopic Mass: 398.23179084
• SMILES: N1(CCC(Oc2cc(C(=O)NCc3c(nccc3)N)ccc2OC)CC1)C(C)C
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NCc1cccnc1N
• InChI: InChI=1S/C22H30N4O3/c1-15(2)26-11-8-18(9-12-26)29-20-13-16(6-7-19(20)28-3)22(27)25-14-17-5-4-10-24-21(17)23/h4-7,10,13,15,18H,8-9,11-12,14H2,1-3H3,(H2,23,24)(H,25,27)
• InChIKey: GZHRKBUOMCLVDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-aminopyridin-3-yl)methyl]-4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-[(2-aminopyridin-3-yl)methyl]-3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxybenzamide
• Synonyms: N-[(2-aminopyridin-3-yl)methyl]-3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.637859
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.331121
• LogD (pH = 7.4): 0.18751627
• Log P: 1.804741
• Molar Refractivity: 115.0476 cm^3
• Polarizability: 43.56069 Å^3
• Polar Surface Area: 89.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.31
• LOG S: -4.08
• Polar Surface Area: 89.71 Å^2
• Rotatable Bonds: 7