N-[(4-fluorophenyl)methyl]-3-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]propanamide

• ChemBase ID: 736649
• Molecular Formular: C24H28FN3O
• Molecular Mass: 393.4970232
• Monoisotopic Mass: 393.22164075
• SMILES: c1([nH]c2c(c1)cccc2)CN1CCC(CCC(=O)NCc2ccc(F)cc2)CC1
• Canonical SMILES: O=C(NCc1ccc(cc1)F)CCC1CCN(CC1)Cc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C24H28FN3O/c25-21-8-5-19(6-9-21)16-26-24(29)10-7-18-11-13-28(14-12-18)17-22-15-20-3-1-2-4-23(20)27-22/h1-6,8-9,15,18,27H,7,10-14,16-17H2,(H,26,29)
• InChIKey: NLBSWKVDSGTNAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-3-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]propanamide
• IUPAC Traditional name: N-[(4-fluorophenyl)methyl]-3-[1-(1H-indol-2-ylmethyl)piperidin-4-yl]propanamide
• Synonyms: N-(4-fluorobenzyl)-3-[1-(1H-indol-2-ylmethyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8867035
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7704763
• LogD (pH = 7.4): 2.4035966
• Log P: 3.923595
• Molar Refractivity: 114.6706 cm^3
• Polarizability: 45.205647 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.08
• LOG S: -5.19
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 7