N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-4-(morpholin-4-yl)benzamide

• ChemBase ID: 572527
• Molecular Formular: C24H31N3O3
• Molecular Mass: 409.52124
• Monoisotopic Mass: 409.23654187
• SMILES: C(=O)(NC1CN(Cc2cc(OC)ccc2)CCC1)c1ccc(N2CCOCC2)cc1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)NC(=O)c1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C24H31N3O3/c1-29-23-6-2-4-19(16-23)17-26-11-3-5-21(18-26)25-24(28)20-7-9-22(10-8-20)27-12-14-30-15-13-27/h2,4,6-10,16,21H,3,5,11-15,17-18H2,1H3,(H,25,28)
• InChIKey: FLDHJXHCFBDREZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-4-(morpholin-4-yl)benzamide
• IUPAC Traditional name: N-{1-[(3-methoxyphenyl)methyl]piperidin-3-yl}-4-(morpholin-4-yl)benzamide
• Synonyms: N-[1-(3-methoxybenzyl)-3-piperidinyl]-4-(4-morpholinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.76614
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.82440263
• LogD (pH = 7.4): 2.5244057
• Log P: 2.9881165
• Molar Refractivity: 119.8423 cm^3
• Polarizability: 45.583122 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.51
• LOG S: -3.87
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 5