N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1H-indole-2-carboxamide

• ChemBase ID: 730319
• Molecular Formular: C27H32FN3O2
• Molecular Mass: 449.5602832
• Monoisotopic Mass: 449.2478555
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)N(CC1OCCC1)CC1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C27H32FN3O2/c28-24-9-3-1-7-22(24)18-30-13-11-20(12-14-30)17-31(19-23-8-5-15-33-23)27(32)26-16-21-6-2-4-10-25(21)29-26/h1-4,6-7,9-10,16,20,23,29H,5,8,11-15,17-19H2
• InChIKey: SASCWMVJNOPLAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1H-indole-2-carboxamide
• IUPAC Traditional name: N-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)-1H-indole-2-carboxamide
• Synonyms: N-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.326205
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5734166
• LogD (pH = 7.4): 3.3399968
• Log P: 4.0631723
• Molar Refractivity: 129.2466 cm^3
• Polarizability: 50.473244 Å^3
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.49
• LOG S: -5.21
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 7