N-(3,5-dimethoxyphenyl)-2-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]acetamide

• ChemBase ID: 682609
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: n1cn(cc1)CC1CN(CC(=O)Nc2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(NC(=O)CN2CCCC(C2)Cn2cncc2)cc(c1)OC
• InChI: InChI=1S/C19H26N4O3/c1-25-17-8-16(9-18(10-17)26-2)21-19(24)13-22-6-3-4-15(11-22)12-23-7-5-20-14-23/h5,7-10,14-15H,3-4,6,11-13H2,1-2H3,(H,21,24)
• InChIKey: WPFTVTUELMXARS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dimethoxyphenyl)-2-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]acetamide
• IUPAC Traditional name: N-(3,5-dimethoxyphenyl)-2-[3-(imidazol-1-ylmethyl)piperidin-1-yl]acetamide
• Synonyms: N-(3,5-dimethoxyphenyl)-2-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.831366
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1515439
• LogD (pH = 7.4): 0.86996466
• Log P: 1.2043581
• Molar Refractivity: 101.3681 cm^3
• Polarizability: 38.427734 Å^3
• Polar Surface Area: 68.62 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: 2.22
• LOG S: -3.71
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 7