N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]-4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 864361
• Molecular Formular: C23H34N4O3
• Molecular Mass: 414.54106
• Monoisotopic Mass: 414.26309097
• SMILES: c1(c(nn(c1)C)C)C(NC(=O)c1cc(OC2CCN(CC2)C(C)C)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NC(c1cn(nc1C)C)C
• InChI: InChI=1S/C23H34N4O3/c1-15(2)27-11-9-19(10-12-27)30-22-13-18(7-8-21(22)29-6)23(28)24-16(3)20-14-26(5)25-17(20)4/h7-8,13-16,19H,9-12H2,1-6H3,(H,24,28)
• InChIKey: CLAJJGGYTPEMMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.67114
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.94374907
• LogD (pH = 7.4): 0.6723491
• Log P: 2.2326872
• Molar Refractivity: 130.1043 cm^3
• Polarizability: 45.491283 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.08
• LOG S: -4.86
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5