N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}propanamide

• ChemBase ID: 700239
• Molecular Formular: C26H34N4O3
• Molecular Mass: 450.57316
• Monoisotopic Mass: 450.26309097
• SMILES: c1(nc2c(n1C)cccc2)CN1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1ccc(c(c1)OC)CNC(=O)CCC1CCCN(C1)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C26H34N4O3/c1-29-23-9-5-4-8-22(23)28-25(29)18-30-14-6-7-19(17-30)10-13-26(31)27-16-20-11-12-21(32-2)15-24(20)33-3/h4-5,8-9,11-12,15,19H,6-7,10,13-14,16-18H2,1-3H3,(H,27,31)
• InChIKey: YHLJGRGOBBLVFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(1-methyl-1,3-benzodiazol-2-yl)methyl]piperidin-3-yl}propanamide
• Synonyms: N-(2,4-dimethoxybenzyl)-3-{1-[(1-methyl-1H-benzimidazol-2-yl)methyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.396771
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.947982
• LogD (pH = 7.4): 2.6449716
• Log P: 3.1078417
• Molar Refractivity: 129.4738 cm^3
• Polarizability: 51.46012 Å^3
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.39
• LOG S: -4.63
• Polar Surface Area: 68.62 Å^2
• Rotatable Bonds: 7