N-[2-(4-fluorophenyl)-1-(1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)ethyl]-2-methoxy-N-methylacetamide

• ChemBase ID: 349085
• Molecular Formular: C27H33FN4O2
• Molecular Mass: 464.5749232
• Monoisotopic Mass: 464.25875454
• SMILES: n1(c(CN2CCC(C(N(C(=O)COC)C)Cc3ccc(F)cc3)CC2)ccc1)c1ncccc1
• Canonical SMILES: COCC(=O)N(C(C1CCN(CC1)Cc1cccn1c1ccccn1)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C27H33FN4O2/c1-30(27(33)20-34-2)25(18-21-8-10-23(28)11-9-21)22-12-16-31(17-13-22)19-24-6-5-15-32(24)26-7-3-4-14-29-26/h3-11,14-15,22,25H,12-13,16-20H2,1-2H3
• InChIKey: QXNJUVOHKKBGNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-fluorophenyl)-1-(1-{[1-(pyridin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)ethyl]-2-methoxy-N-methylacetamide
• IUPAC Traditional name: N-[2-(4-fluorophenyl)-1-(1-{[1-(pyridin-2-yl)pyrrol-2-yl]methyl}piperidin-4-yl)ethyl]-2-methoxy-N-methylacetamide
• Synonyms: N-[2-(4-fluorophenyl)-1-(1-{[1-(2-pyridinyl)-1H-pyrrol-2-yl]methyl}-4-piperidinyl)ethyl]-2-methoxy-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 19.831573
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1103605
• LogD (pH = 7.4): 2.8750439
• Log P: 3.9287305
• Molar Refractivity: 142.6351 cm^3
• Polarizability: 50.777508 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 9

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.61
• LOG S: -3.33
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 8