3,5-dimethoxy-N-{[1-(pyrimidin-2-ylmethyl)piperidin-3-yl]methyl}benzamide

• ChemBase ID: 843056
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: C(=O)(c1cc(cc(c1)OC)OC)NCC1CN(Cc2ncccn2)CCC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCC1CCCN(C1)Cc1ncccn1
• InChI: InChI=1S/C20H26N4O3/c1-26-17-9-16(10-18(11-17)27-2)20(25)23-12-15-5-3-8-24(13-15)14-19-21-6-4-7-22-19/h4,6-7,9-11,15H,3,5,8,12-14H2,1-2H3,(H,23,25)
• InChIKey: HHSGODPPUAYNJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethoxy-N-{[1-(pyrimidin-2-ylmethyl)piperidin-3-yl]methyl}benzamide
• IUPAC Traditional name: 3,5-dimethoxy-N-{[1-(pyrimidin-2-ylmethyl)piperidin-3-yl]methyl}benzamide
• Synonyms: 3,5-dimethoxy-N-{[1-(pyrimidin-2-ylmethyl)piperidin-3-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.219594
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5374022
• LogD (pH = 7.4): 1.3373253
• Log P: 1.3678027
• Molar Refractivity: 103.9174 cm^3
• Polarizability: 39.69566 Å^3
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.71
• LOG S: -2.51
• Polar Surface Area: 76.58 Å^2
• Rotatable Bonds: 7