N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-2,4-dimethoxy-N-(2-methoxyethyl)benzamide

• ChemBase ID: 482420
• Molecular Formular: C25H33FN2O4
• Molecular Mass: 444.5389232
• Monoisotopic Mass: 444.24243577
• SMILES: c1(C(=O)N(CC2CCN(Cc3c(F)cccc3)CC2)CCOC)c(cc(cc1)OC)OC
• Canonical SMILES: COCCN(C(=O)c1ccc(cc1OC)OC)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C25H33FN2O4/c1-30-15-14-28(25(29)22-9-8-21(31-2)16-24(22)32-3)17-19-10-12-27(13-11-19)18-20-6-4-5-7-23(20)26/h4-9,16,19H,10-15,17-18H2,1-3H3
• InChIKey: UDXJNUNVDWFIJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-2,4-dimethoxy-N-(2-methoxyethyl)benzamide
• IUPAC Traditional name: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-2,4-dimethoxy-N-(2-methoxyethyl)benzamide
• Synonyms: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-2,4-dimethoxy-N-(2-methoxyethyl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7737464
• LogD (pH = 7.4): 2.5403311
• Log P: 3.2635021
• Molar Refractivity: 123.9978 cm^3
• Polarizability: 47.359516 Å^3
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.79
• LOG S: -2.95
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 7