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

• ChemBase ID: 387144
• Molecular Formular: C27H38FN5O
• Molecular Mass: 467.6219232
• Monoisotopic Mass: 467.30603908
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccncc2)CCC(=O)NC(C)C)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: CC(NC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccncc1)C
• InChI: InChI=1S/C27H38FN5O/c1-21(2)30-27(34)8-7-23-20-31(19-22-9-12-29-13-10-22)14-11-25(23)32-15-17-33(18-16-32)26-6-4-3-5-24(26)28/h3-6,9-10,12-13,21,23,25H,7-8,11,14-20H2,1-2H3,(H,30,34)/t23-,25+/m0/s1
• InChIKey: VSFOVXNOTFVFIV-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-(propan-2-yl)propanamide
• IUPAC Traditional name: 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(pyridin-4-ylmethyl)piperidin-3-yl]-N-isopropylpropanamide
• Synonyms: 3-[(3S*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-(4-pyridinylmethyl)-3-piperidinyl]-N-isopropylpropanamide

CALCULATED PROPERTIES

JChem

• Log P: 2.8430536
• Molar Refractivity: 135.83 cm^3
• Polarizability: 52.08089 Å^3
• Polar Surface Area: 51.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.704906
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1428236
• LogD (pH = 7.4): 1.3892436

供应商提供(Chembridge)

• Log P: 1.25
• LOG S: -3.6
• Polar Surface Area: 51.71 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4
• H Donor: 1