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

• ChemBase ID: 451783
• Molecular Formular: C21H30N4O4
• Molecular Mass: 402.4873
• Monoisotopic Mass: 402.22670546
• SMILES: c1(c(cc(cc1)OC)OC1CCN(Cc2n(ccn2)C)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)Cc1nccn1C)OC
• InChI: InChI=1S/C21H30N4O4/c1-24-12-8-22-20(24)15-25-10-6-16(7-11-25)29-19-14-17(28-3)4-5-18(19)21(26)23-9-13-27-2/h4-5,8,12,14,16H,6-7,9-11,13,15H2,1-3H3,(H,23,26)
• InChIKey: REABIUGBGCAKIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.198495
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5991287
• LogD (pH = 7.4): 0.5181244
• Log P: 0.6148959
• Molar Refractivity: 111.2452 cm^3
• Polarizability: 42.609436 Å^3
• Polar Surface Area: 77.85 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.77
• LOG S: -3.43
• Polar Surface Area: 77.85 Å^2
• Rotatable Bonds: 7