N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide

• ChemBase ID: 498815
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: n1n(cc(c1)CNC(=O)c1cc(c(OC2CCN(CC2)C)cc1)OC)CC
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C)C(=O)NCc1cnn(c1)CC
• InChI: InChI=1S/C20H28N4O3/c1-4-24-14-15(13-22-24)12-21-20(25)16-5-6-18(19(11-16)26-3)27-17-7-9-23(2)10-8-17/h5-6,11,13-14,17H,4,7-10,12H2,1-3H3,(H,21,25)
• InChIKey: LIYZXXMGXGRNNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• IUPAC Traditional name: N-[(1-ethylpyrazol-4-yl)methyl]-3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzamide
• Synonyms: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-methoxy-4-[(1-methyl-4-piperidinyl)oxy]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.568157
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5621364
• LogD (pH = 7.4): 0.19747736
• Log P: 1.2681669
• Molar Refractivity: 116.6752 cm^3
• Polarizability: 40.053394 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: 1.24
• LOG S: -4.18
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 5