N-[2-(4-fluorophenyl)-1-{1-[4-(1H-indol-3-yl)butan-2-yl]piperidin-4-yl}ethyl]-2-methoxy-N-methylacetamide

• ChemBase ID: 527062
• Molecular Formular: C29H38FN3O2
• Molecular Mass: 479.6293232
• Monoisotopic Mass: 479.29480569
• SMILES: N(C(C1CCN(CC1)C(CCc1c[nH]c2c1cccc2)C)Cc1ccc(F)cc1)(C(=O)COC)C
• Canonical SMILES: COCC(=O)N(C(C1CCN(CC1)C(CCc1c[nH]c2c1cccc2)C)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C29H38FN3O2/c1-21(8-11-24-19-31-27-7-5-4-6-26(24)27)33-16-14-23(15-17-33)28(32(2)29(34)20-35-3)18-22-9-12-25(30)13-10-22/h4-7,9-10,12-13,19,21,23,28,31H,8,11,14-18,20H2,1-3H3
• InChIKey: XABFNTDFEFFLKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-fluorophenyl)-1-{1-[4-(1H-indol-3-yl)butan-2-yl]piperidin-4-yl}ethyl]-2-methoxy-N-methylacetamide
• IUPAC Traditional name: N-[2-(4-fluorophenyl)-1-{1-[4-(1H-indol-3-yl)butan-2-yl]piperidin-4-yl}ethyl]-2-methoxy-N-methylacetamide
• Synonyms: N-(2-(4-fluorophenyl)-1-{1-[3-(1H-indol-3-yl)-1-methylpropyl]-4-piperidinyl}ethyl)-2-methoxy-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.303278
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4900949
• LogD (pH = 7.4): 2.6041582
• Log P: 4.9189925
• Molar Refractivity: 139.7099 cm^3
• Polarizability: 55.028324 Å^3
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.69
• LOG S: -4.23
• Polar Surface Area: 48.57 Å^2
• Rotatable Bonds: 9