N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-[methyl(pyridin-4-ylmethyl)amino]acetamide

• ChemBase ID: 519728
• Molecular Formular: C24H33FN4O
• Molecular Mass: 412.5434232
• Monoisotopic Mass: 412.26383992
• SMILES: C(=O)(N(CC1CCN(CCc2ccc(F)cc2)CC1)C)CN(Cc1ccncc1)C
• Canonical SMILES: CN(CC(=O)N(CC1CCN(CC1)CCc1ccc(cc1)F)C)Cc1ccncc1
• InChI: InChI=1S/C24H33FN4O/c1-27(17-21-7-12-26-13-8-21)19-24(30)28(2)18-22-10-15-29(16-11-22)14-9-20-3-5-23(25)6-4-20/h3-8,12-13,22H,9-11,14-19H2,1-2H3
• InChIKey: CMZQBLBOPGDARI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
• IUPAC Traditional name: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
• Synonyms: N~1~-({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N~1~,N~2~-dimethyl-N~2~-(4-pyridinylmethyl)glycinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.0857942
• LogD (pH = 7.4): 0.7951664
• Log P: 2.458606
• Molar Refractivity: 119.9971 cm^3
• Polarizability: 46.06525 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.85
• LOG S: -1.86
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 9