[1-(5-fluoro-1H-indole-2-carbonyl)-4-(3-phenylpropyl)piperidin-4-yl]methanol

• ChemBase ID: 712713
• Molecular Formular: C24H27FN2O2
• Molecular Mass: 394.4817832
• Monoisotopic Mass: 394.20565633
• SMILES: c1([nH]c2c(c1)cc(cc2)F)C(=O)N1CCC(CC1)(CO)CCCc1ccccc1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)C(=O)c1cc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C24H27FN2O2/c25-20-8-9-21-19(15-20)16-22(26-21)23(29)27-13-11-24(17-28,12-14-27)10-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-9,15-16,26,28H,4,7,10-14,17H2
• InChIKey: HSAHPSPOCVOTNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(5-fluoro-1H-indole-2-carbonyl)-4-(3-phenylpropyl)piperidin-4-yl]methanol
• IUPAC Traditional name: [1-(5-fluoro-1H-indole-2-carbonyl)-4-(3-phenylpropyl)piperidin-4-yl]methanol
• Synonyms: [1-[(5-fluoro-1H-indol-2-yl)carbonyl]-4-(3-phenylpropyl)piperidin-4-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.400839
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.0568743
• LogD (pH = 7.4): 4.0568705
• Log P: 4.0568743
• Molar Refractivity: 112.9486 cm^3
• Polarizability: 44.003464 Å^3
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.95
• LOG S: -4.59
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 6