N-cyclopropyl-N-(2-phenyl-1-{1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl}ethyl)pyridine-2-carboxamide

• ChemBase ID: 431372
• Molecular Formular: C29H30F3N3O
• Molecular Mass: 493.5632096
• Monoisotopic Mass: 493.23409726
• SMILES: N(C(=O)c1ncccc1)(C(C1CCN(Cc2c(c(ccc2F)F)F)CC1)Cc1ccccc1)C1CC1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)Cc1c(F)ccc(c1F)F)Cc1ccccc1)C1CC1)c1ccccn1
• InChI: InChI=1S/C29H30F3N3O/c30-24-11-12-25(31)28(32)23(24)19-34-16-13-21(14-17-34)27(18-20-6-2-1-3-7-20)35(22-9-10-22)29(36)26-8-4-5-15-33-26/h1-8,11-12,15,21-22,27H,9-10,13-14,16-19H2
• InChIKey: FMPMJVGRKQLTKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-N-(2-phenyl-1-{1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl}ethyl)pyridine-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-N-(2-phenyl-1-{1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl}ethyl)pyridine-2-carboxamide
• Synonyms: N-cyclopropyl-N-{2-phenyl-1-[1-(2,3,6-trifluorobenzyl)-4-piperidinyl]ethyl}-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.40109
• LogD (pH = 7.4): 5.540234
• Log P: 5.617868
• Molar Refractivity: 134.1808 cm^3
• Polarizability: 50.76602 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.56
• LOG S: -5.12
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 8