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

• ChemBase ID: 471486
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: c1(n(ncc1)C1CCN(Cc2cnccc2)CC1)NC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccnn1C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H25N5O2/c1-29-20-6-4-18(5-7-20)22(28)25-21-8-12-24-27(21)19-9-13-26(14-10-19)16-17-3-2-11-23-15-17/h2-8,11-12,15,19H,9-10,13-14,16H2,1H3,(H,25,28)
• InChIKey: RMBYUVOIPZLEOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 42.721745 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.814448
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5770298
• LogD (pH = 7.4): 1.1937457
• Log P: 1.9582173
• Molar Refractivity: 124.1182 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1
• Log P: 1.61
• LOG S: -4.09