3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(pyridin-4-ylmethyl)piperidin-3-yl]-N-(2-methoxyethyl)propanamide

• ChemBase ID: 377072
• Molecular Formular: C27H38FN5O2
• Molecular Mass: 483.6213232
• Monoisotopic Mass: 483.3009537
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccncc2)CCC(=O)NCCOC)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COCCNC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccncc1
• InChI: InChI=1S/C27H38FN5O2/c1-35-19-13-30-27(34)7-6-23-21-31(20-22-8-11-29-12-9-22)14-10-25(23)32-15-17-33(18-16-32)26-5-3-2-4-24(26)28/h2-5,8-9,11-12,23,25H,6-7,10,13-21H2,1H3,(H,30,34)/t23-,25+/m0/s1
• InChIKey: SAEZPKIBEGCQOE-UKILVPOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(pyridin-4-ylmethyl)piperidin-3-yl]-N-(2-methoxyethyl)propanamide
• IUPAC Traditional name: 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(pyridin-4-ylmethyl)piperidin-3-yl]-N-(2-methoxyethyl)propanamide
• Synonyms: 3-[(3S*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-(4-pyridinylmethyl)-3-piperidinyl]-N-(2-methoxyethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.624361
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.9631821
• LogD (pH = 7.4): 0.56888515
• Log P: 2.022695
• Molar Refractivity: 137.7061 cm^3
• Polarizability: 52.77761 Å^3
• Polar Surface Area: 60.94 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: 0.71
• LOG S: -2.97
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 9