2-methoxy-N-{1-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase ID: 561612
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: c1(n(ncc1)C1CCN(Cc2nocc2)CC1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)Cc1ccon1
• InChI: InChI=1S/C20H23N5O3/c1-27-18-5-3-2-4-17(18)20(26)22-19-6-10-21-25(19)16-7-11-24(12-8-16)14-15-9-13-28-23-15/h2-6,9-10,13,16H,7-8,11-12,14H2,1H3,(H,22,26)
• InChIKey: WYJLKBVEACEFGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-{1-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide
• IUPAC Traditional name: 2-methoxy-N-{2-[1-(1,2-oxazol-3-ylmethyl)piperidin-4-yl]pyrazol-3-yl}benzamide
• Synonyms: N-{1-[1-(3-isoxazolylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2-methoxybenzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.02
• H Acceptors: 7
• H Donor: 1
• LOG S: -3.73
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 5

JChem

• Acid pKa: 13.291688
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.18177275
• LogD (pH = 7.4): 1.4957715
• Log P: 1.621907
• Molar Refractivity: 117.1949 cm^3
• Polarizability: 39.63271 Å^3
• Polar Surface Area: 85.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true