N-(4-methoxyphenyl)-2-[4-(1-methyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]butanamide

• ChemBase ID: 722996
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: c1(cn(nc1)C)C1=CCN(C(C(=O)Nc2ccc(cc2)OC)CC)CC1
• Canonical SMILES: CCC(C(=O)Nc1ccc(cc1)OC)N1CCC(=CC1)c1cnn(c1)C
• InChI: InChI=1S/C20H26N4O2/c1-4-19(20(25)22-17-5-7-18(26-3)8-6-17)24-11-9-15(10-12-24)16-13-21-23(2)14-16/h5-9,13-14,19H,4,10-12H2,1-3H3,(H,22,25)
• InChIKey: ICZIHDIJFOFQKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methoxyphenyl)-2-[4-(1-methyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]butanamide
• IUPAC Traditional name: N-(4-methoxyphenyl)-2-[4-(1-methylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]butanamide
• Synonyms: N-(4-methoxyphenyl)-2-[4-(1-methyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.831274
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0598023
• LogD (pH = 7.4): 2.4615712
• Log P: 2.6241806
• Molar Refractivity: 116.2161 cm^3
• Polarizability: 39.407887 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.84
• LOG S: -4.21
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6