N-[2-(2-fluorophenyl)-1-[1-(quinolin-7-ylmethyl)piperidin-4-yl]ethyl]-N-methylthiophene-2-carboxamide

• ChemBase ID: 865410
• Molecular Formular: C29H30FN3OS
• Molecular Mass: 487.6314032
• Monoisotopic Mass: 487.20936182
• SMILES: C(=O)(N(C(Cc1c(F)cccc1)C1CCN(Cc2cc3ncccc3cc2)CC1)C)c1sccc1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)Cc1ccc2c(c1)nccc2)Cc1ccccc1F)C)c1cccs1
• InChI: InChI=1S/C29H30FN3OS/c1-32(29(34)28-9-5-17-35-28)27(19-24-6-2-3-8-25(24)30)23-12-15-33(16-13-23)20-21-10-11-22-7-4-14-31-26(22)18-21/h2-11,14,17-18,23,27H,12-13,15-16,19-20H2,1H3
• InChIKey: DDQCYCNJLXNUSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-fluorophenyl)-1-[1-(quinolin-7-ylmethyl)piperidin-4-yl]ethyl]-N-methylthiophene-2-carboxamide
• IUPAC Traditional name: N-[2-(2-fluorophenyl)-1-[1-(quinolin-7-ylmethyl)piperidin-4-yl]ethyl]-N-methylthiophene-2-carboxamide
• Synonyms: N-{2-(2-fluorophenyl)-1-[1-(7-quinolinylmethyl)-4-piperidinyl]ethyl}-N-methyl-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7005973
• LogD (pH = 7.4): 4.3872547
• Log P: 5.7692575
• Molar Refractivity: 139.8769 cm^3
• Polarizability: 54.652603 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.75
• LOG S: -5.68
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 7