N-({1-[2-(1H-imidazol-1-yl)acetyl]piperidin-3-yl}methyl)-3,5-dimethoxybenzamide

• ChemBase ID: 472418
• Molecular Formular: C20H26N4O4
• Molecular Mass: 386.44484
• Monoisotopic Mass: 386.19540533
• SMILES: N1(C(=O)Cn2cncc2)CC(CNC(=O)c2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCC1CCCN(C1)C(=O)Cn1cncc1
• InChI: InChI=1S/C20H26N4O4/c1-27-17-8-16(9-18(10-17)28-2)20(26)22-11-15-4-3-6-24(12-15)19(25)13-23-7-5-21-14-23/h5,7-10,14-15H,3-4,6,11-13H2,1-2H3,(H,22,26)
• InChIKey: NMFZHHDQAUDAOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(1H-imidazol-1-yl)acetyl]piperidin-3-yl}methyl)-3,5-dimethoxybenzamide
• IUPAC Traditional name: N-({1-[2-(imidazol-1-yl)acetyl]piperidin-3-yl}methyl)-3,5-dimethoxybenzamide
• Synonyms: N-{[1-(1H-imidazol-1-ylacetyl)piperidin-3-yl]methyl}-3,5-dimethoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.219591
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.255952
• LogD (pH = 7.4): 0.20848161
• Log P: 0.26785848
• Molar Refractivity: 104.7514 cm^3
• Polarizability: 39.858944 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.04
• LOG S: -3.29
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 7