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

• ChemBase ID: 356114
• Molecular Formular: C21H31N5O3
• Molecular Mass: 401.50254
• Monoisotopic Mass: 401.24268988
• SMILES: n1cnn(c1)CC(NC(=O)c1cc(OC2CCN(CC2)C(C)C)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NC(Cn1cncn1)C
• InChI: InChI=1S/C21H31N5O3/c1-15(2)25-9-7-18(8-10-25)29-20-11-17(5-6-19(20)28-4)21(27)24-16(3)12-26-14-22-13-23-26/h5-6,11,13-16,18H,7-10,12H2,1-4H3,(H,24,27)
• InChIKey: GEFNPKJGTYDRBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.788406
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.6840237
• LogD (pH = 7.4): -0.06841988
• Log P: 1.492045
• Molar Refractivity: 124.1633 cm^3
• Polarizability: 42.944996 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.4
• LOG S: -3.32
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 8