N-(pyridin-3-ylmethyl)-1-{1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase ID: 539845
• Molecular Formular: C24H29F3N4O
• Molecular Mass: 446.5084696
• Monoisotopic Mass: 446.22934623
• SMILES: c1(c(c(ccc1F)F)F)CN1CCC(N2CCC(C(=O)NCc3cnccc3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1c(F)ccc(c1F)F)NCc1cccnc1
• InChI: InChI=1S/C24H29F3N4O/c25-21-3-4-22(26)23(27)20(21)16-30-10-7-19(8-11-30)31-12-5-18(6-13-31)24(32)29-15-17-2-1-9-28-14-17/h1-4,9,14,18-19H,5-8,10-13,15-16H2,(H,29,32)
• InChIKey: NAKIUFXQPLIDGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-3-ylmethyl)-1-{1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC Traditional name: N-(pyridin-3-ylmethyl)-1-{1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• Synonyms: N-(3-pyridinylmethyl)-1'-(2,3,6-trifluorobenzyl)-1,4'-bipiperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.451837
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2462603
• LogD (pH = 7.4): 0.036999486
• Log P: 2.3661993
• Molar Refractivity: 118.2575 cm^3
• Polarizability: 44.79089 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.63
• LOG S: -3.56
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6