N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase ID: 501884
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: n1(nccc1)Cc1cc(C(=O)NCC2(N3CCOCC3)CCCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCC1(CCCC1)N1CCOCC1
• InChI: InChI=1S/C21H28N4O2/c26-20(19-6-3-5-18(15-19)16-25-10-4-9-23-25)22-17-21(7-1-2-8-21)24-11-13-27-14-12-24/h3-6,9-10,15H,1-2,7-8,11-14,16-17H2,(H,22,26)
• InChIKey: YHTLKLZXEFQVBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC Traditional name: N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-3-(pyrazol-1-ylmethyl)benzamide
• Synonyms: N-[(1-morpholin-4-ylcyclopentyl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.900516
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.71359444
• LogD (pH = 7.4): 2.1157565
• Log P: 2.27851
• Molar Refractivity: 116.9455 cm^3
• Polarizability: 40.497818 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: 1.11
• LOG S: -2.83
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6