3-{1-[(2S)-1-acetylpyrrolidine-2-carbonyl]piperidin-4-yl}-N-[(4-fluorophenyl)methyl]propanamide

• ChemBase ID: 403915
• Molecular Formular: C22H30FN3O3
• Molecular Mass: 403.4903032
• Monoisotopic Mass: 403.22712006
• SMILES: N1([C@H](C(=O)N2CCC(CC2)CCC(=O)NCc2ccc(F)cc2)CCC1)C(=O)C
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)C(=O)[C@@H]1CCCN1C(=O)C
• InChI: InChI=1S/C22H30FN3O3/c1-16(27)26-12-2-3-20(26)22(29)25-13-10-17(11-14-25)6-9-21(28)24-15-18-4-7-19(23)8-5-18/h4-5,7-8,17,20H,2-3,6,9-15H2,1H3,(H,24,28)/t20-/m0/s1
• InChIKey: ZTKJOBJJNPGJOB-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(2S)-1-acetylpyrrolidine-2-carbonyl]piperidin-4-yl}-N-[(4-fluorophenyl)methyl]propanamide
• IUPAC Traditional name: 3-{1-[(2S)-1-acetylpyrrolidine-2-carbonyl]piperidin-4-yl}-N-[(4-fluorophenyl)methyl]propanamide
• Synonyms: 3-[1-(1-acetyl-L-prolyl)-4-piperidinyl]-N-(4-fluorobenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.833252
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1433996
• LogD (pH = 7.4): 1.1433997
• Log P: 1.1433997
• Molar Refractivity: 108.3517 cm^3
• Polarizability: 41.658394 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.3
• LOG S: -3.59
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 6