N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)quinoline-2-carboxamide

• ChemBase ID: 781670
• Molecular Formular: C27H33FN4O
• Molecular Mass: 448.5755232
• Monoisotopic Mass: 448.26383992
• SMILES: C(=O)(c1nc2c(cc1)cccc2)N(CC1CN(Cc2c(F)cccc2)CCC1)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1ccc2c(n1)cccc2)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C27H33FN4O/c1-30(2)16-17-32(27(33)26-14-13-22-9-4-6-12-25(22)29-26)19-21-8-7-15-31(18-21)20-23-10-3-5-11-24(23)28/h3-6,9-14,21H,7-8,15-20H2,1-2H3
• InChIKey: RNNKBRLICDAYKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)quinoline-2-carboxamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)quinoline-2-carboxamide
• Synonyms: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}-2-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0893646
• LogD (pH = 7.4): 2.4298859
• Log P: 4.2295265
• Molar Refractivity: 131.4975 cm^3
• Polarizability: 51.622864 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.17
• LOG S: -2.62
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 7