N-[(3S,4R)-1-[1-(2-fluorophenyl)piperidin-4-yl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 543031
• Molecular Formular: C20H30FN3O
• Molecular Mass: 347.4701032
• Monoisotopic Mass: 347.23729082
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)C(C)C)C1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)C1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C20H30FN3O/c1-14(2)17-12-24(13-19(17)22-15(3)25)16-8-10-23(11-9-16)20-7-5-4-6-18(20)21/h4-7,14,16-17,19H,8-13H2,1-3H3,(H,22,25)/t17-,19+/m0/s1
• InChIKey: IXGOAIORJCYGRD-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-[1-(2-fluorophenyl)piperidin-4-yl]-4-(propan-2-yl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-[1-(2-fluorophenyl)piperidin-4-yl]-4-isopropylpyrrolidin-3-yl]acetamide
• Synonyms: N-{(3S*,4R*)-1-[1-(2-fluorophenyl)-4-piperidinyl]-4-isopropyl-3-pyrrolidinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4749155
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9392452
• LogD (pH = 7.4): 0.38633516
• Log P: 2.4317737
• Molar Refractivity: 99.6803 cm^3
• Polarizability: 38.180622 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.92
• LOG S: -4.23
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4