N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-3-methoxy-N-(2-methoxyethyl)propanamide

• ChemBase ID: 441243
• Molecular Formular: C20H31FN2O3
• Molecular Mass: 366.4701432
• Monoisotopic Mass: 366.23187108
• SMILES: C(=O)(N(CC1CCN(Cc2c(F)cccc2)CC1)CCOC)CCOC
• Canonical SMILES: COCCN(C(=O)CCOC)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C20H31FN2O3/c1-25-13-9-20(24)23(12-14-26-2)15-17-7-10-22(11-8-17)16-18-5-3-4-6-19(18)21/h3-6,17H,7-16H2,1-2H3
• InChIKey: IBABOZDKLCUYAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-3-methoxy-N-(2-methoxyethyl)propanamide
• IUPAC Traditional name: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-3-methoxy-N-(2-methoxyethyl)propanamide
• Synonyms: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-3-methoxy-N-(2-methoxyethyl)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.70219445
• LogD (pH = 7.4): 1.0643902
• Log P: 1.7875614
• Molar Refractivity: 101.5537 cm^3
• Polarizability: 39.165157 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.65
• LOG S: -1.29
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 8