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

• ChemBase ID: 559534
• Molecular Formular: C25H33FN2O4
• Molecular Mass: 444.5389232
• Monoisotopic Mass: 444.24243577
• SMILES: N1(Cc2c(cc(cc2)OC)F)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCCC(C1)CCC(=O)NCc1ccc(cc1OC)OC
• InChI: InChI=1S/C25H33FN2O4/c1-30-21-10-8-20(23(26)13-21)17-28-12-4-5-18(16-28)6-11-25(29)27-15-19-7-9-22(31-2)14-24(19)32-3/h7-10,13-14,18H,4-6,11-12,15-17H2,1-3H3,(H,27,29)
• InChIKey: URAFGUMTUXLYAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.771767
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1514149
• LogD (pH = 7.4): 2.8992898
• Log P: 3.5097718
• Molar Refractivity: 123.0192 cm^3
• Polarizability: 47.552784 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.15
• LOG S: -4.04
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 7