3-{1-[(3,7-dimethyl-1H-indol-2-yl)methyl]piperidin-3-yl}-N-(2-fluorophenyl)propanamide

• ChemBase ID: 466126
• Molecular Formular: C25H30FN3O
• Molecular Mass: 407.5236032
• Monoisotopic Mass: 407.23729082
• SMILES: c1([nH]c2c(c1C)cccc2C)CN1CC(CCC(=O)Nc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(Nc1ccccc1F)CCC1CCCN(C1)Cc1[nH]c2c(c1C)cccc2C
• InChI: InChI=1S/C25H30FN3O/c1-17-7-5-9-20-18(2)23(28-25(17)20)16-29-14-6-8-19(15-29)12-13-24(30)27-22-11-4-3-10-21(22)26/h3-5,7,9-11,19,28H,6,8,12-16H2,1-2H3,(H,27,30)
• InChIKey: DMWUPEYBOHIFEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(3,7-dimethyl-1H-indol-2-yl)methyl]piperidin-3-yl}-N-(2-fluorophenyl)propanamide
• IUPAC Traditional name: 3-{1-[(3,7-dimethyl-1H-indol-2-yl)methyl]piperidin-3-yl}-N-(2-fluorophenyl)propanamide
• Synonyms: 3-{1-[(3,7-dimethyl-1H-indol-2-yl)methyl]-3-piperidinyl}-N-(2-fluorophenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.974795
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1601007
• LogD (pH = 7.4): 3.7869644
• Log P: 5.321487
• Molar Refractivity: 121.6218 cm^3
• Polarizability: 46.884422 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.89
• LOG S: -6.35
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 6