N-[3-(1H-imidazol-1-yl)propyl]-4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 609613
• Molecular Formular: C22H32N4O3
• Molecular Mass: 400.51448
• Monoisotopic Mass: 400.2474409
• SMILES: N1(CCC(Oc2cc(C(=O)NCCCn3cncc3)ccc2OC)CC1)C(C)C
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NCCCn1cncc1
• InChI: InChI=1S/C22H32N4O3/c1-17(2)26-12-7-19(8-13-26)29-21-15-18(5-6-20(21)28-3)22(27)24-9-4-11-25-14-10-23-16-25/h5-6,10,14-17,19H,4,7-9,11-13H2,1-3H3,(H,24,27)
• InChIKey: ACIGXTODXSXKMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]-3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxybenzamide
• Synonyms: N-[3-(1H-imidazol-1-yl)propyl]-3-[(1-isopropyl-4-piperidinyl)oxy]-4-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.709699
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2094846
• LogD (pH = 7.4): -0.13003777
• Log P: 1.4992954
• Molar Refractivity: 114.3839 cm^3
• Polarizability: 43.820633 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.72
• LOG S: -4.16
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 7