N-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 481120
• Molecular Formular: C25H34N2O5
• Molecular Mass: 442.54786
• Monoisotopic Mass: 442.2467722
• SMILES: N1(CCC(Oc2cc(C(=O)NCc3cc(c(cc3)OC)OC)ccc2OC)CC1)C(C)C
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C25H34N2O5/c1-17(2)27-12-10-20(11-13-27)32-24-15-19(7-9-22(24)30-4)25(28)26-16-18-6-8-21(29-3)23(14-18)31-5/h6-9,14-15,17,20H,10-13,16H2,1-5H3,(H,26,28)
• InChIKey: IULSMAQTJYXQNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-[(3,4-dimethoxyphenyl)methyl]-3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxybenzamide
• Synonyms: N-(3,4-dimethoxybenzyl)-3-[(1-isopropyl-4-piperidinyl)oxy]-4-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.687506
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.2342915
• LogD (pH = 7.4): 1.3810773
• Log P: 2.9415393
• Molar Refractivity: 125.117 cm^3
• Polarizability: 48.356503 Å^3
• Polar Surface Area: 69.26 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: 3.09
• LOG S: -4.41
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 5