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

• ChemBase ID: 657433
• Molecular Formular: C26H30FN3O2
• Molecular Mass: 435.5337032
• Monoisotopic Mass: 435.23220544
• SMILES: N1(C(=O)CCc2c[nH]c3c2cccc3)CC(CCC(=O)NCc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1F)CCC1CCCN(C1)C(=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H30FN3O2/c27-23-9-3-1-7-21(23)17-29-25(31)13-11-19-6-5-15-30(18-19)26(32)14-12-20-16-28-24-10-4-2-8-22(20)24/h1-4,7-10,16,19,28H,5-6,11-15,17-18H2,(H,29,31)
• InChIKey: NXVCNBBENCWVON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.938193
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.8628771
• LogD (pH = 7.4): 3.8628774
• Log P: 3.8628774
• Molar Refractivity: 123.6976 cm^3
• Polarizability: 48.555614 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.99
• LOG S: -6.06
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 8