N-(3-ethoxypropyl)-3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(2-methylpropyl)piperidin-3-yl]propanamide

• ChemBase ID: 353526
• Molecular Formular: C27H45FN4O2
• Molecular Mass: 476.6702032
• Monoisotopic Mass: 476.35265492
• SMILES: N1([C@H]2[C@H](CN(CC2)CC(C)C)CCC(=O)NCCCOCC)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: CCOCCCNC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)CC(C)C
• InChI: InChI=1S/C27H45FN4O2/c1-4-34-19-7-13-29-27(33)11-10-23-21-30(20-22(2)3)14-12-25(23)31-15-17-32(18-16-31)26-9-6-5-8-24(26)28/h5-6,8-9,22-23,25H,4,7,10-21H2,1-3H3,(H,29,33)/t23-,25+/m0/s1
• InChIKey: ZACGLVXNQQHPFT-UKILVPOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-ethoxypropyl)-3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(2-methylpropyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(3-ethoxypropyl)-3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(2-methylpropyl)piperidin-3-yl]propanamide
• Synonyms: N-(3-ethoxypropyl)-3-{(3S*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-isobutyl-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): -1.2855479
• LogD (pH = 7.4): 0.6882492
• Log P: 3.1769652
• Molar Refractivity: 138.6086 cm^3
• Polarizability: 53.289764 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true
• Acid pKa: 16.15837
• H Acceptors: 5

供应商提供(Chembridge)

• H Donor: 1
• Log P: 2.49
• LOG S: -4.01
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 9
• H Acceptors: 4