N-cyclopropyl-4-methoxy-2-({1-[(4-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}oxy)benzamide

• ChemBase ID: 858612
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(Cc2nc(c[nH]2)C)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1[nH]cc(n1)C)C(=O)NC1CC1
• InChI: InChI=1S/C21H28N4O3/c1-14-12-22-20(23-14)13-25-9-7-16(8-10-25)28-19-11-17(27-2)5-6-18(19)21(26)24-15-3-4-15/h5-6,11-12,15-16H,3-4,7-10,13H2,1-2H3,(H,22,23)(H,24,26)
• InChIKey: UCHNOURFZGYSSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-4-methoxy-2-({1-[(4-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}oxy)benzamide
• IUPAC Traditional name: N-cyclopropyl-4-methoxy-2-({1-[(4-methyl-1H-imidazol-2-yl)methyl]piperidin-4-yl}oxy)benzamide
• Synonyms: N-cyclopropyl-4-methoxy-2-({1-[(4-methyl-1H-imidazol-2-yl)methyl]-4-piperidinyl}oxy)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.842409
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.18406485
• LogD (pH = 7.4): 0.95086765
• Log P: 1.03513
• Molar Refractivity: 107.1077 cm^3
• Polarizability: 41.181194 Å^3
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.32
• LOG S: -4.0
• Polar Surface Area: 79.48 Å^2
• Rotatable Bonds: 6