N-cyclopropyl-1-{1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase ID: 694488
• Molecular Formular: C22H32FN3O2
• Molecular Mass: 389.5067832
• Monoisotopic Mass: 389.2478555
• SMILES: C(=O)(C1CN(C2CCN(Cc3c(cc(cc3)OC)F)CC2)CCC1)NC1CC1
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCC(CC1)N1CCCC(C1)C(=O)NC1CC1
• InChI: InChI=1S/C22H32FN3O2/c1-28-20-7-4-16(21(23)13-20)14-25-11-8-19(9-12-25)26-10-2-3-17(15-26)22(27)24-18-5-6-18/h4,7,13,17-19H,2-3,5-6,8-12,14-15H2,1H3,(H,24,27)
• InChIKey: QBVFQDFWHVLJRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-1-{1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC Traditional name: N-cyclopropyl-1-{1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• Synonyms: N-cyclopropyl-1'-(2-fluoro-4-methoxybenzyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.842206
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0525277
• LogD (pH = 7.4): -0.5499078
• Log P: 2.0377955
• Molar Refractivity: 108.8894 cm^3
• Polarizability: 42.19824 Å^3
• Polar Surface Area: 44.81 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: 2.0
• LOG S: -3.75
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6