N-{1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}-1-methylazepane-2-carboxamide

• ChemBase ID: 406004
• Molecular Formular: C20H29F2N3O
• Molecular Mass: 365.4605664
• Monoisotopic Mass: 365.227869
• SMILES: C(=O)(C1N(C)CCCCC1)NC1CCN(Cc2cc(c(cc2)F)F)CC1
• Canonical SMILES: CN1CCCCCC1C(=O)NC1CCN(CC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C20H29F2N3O/c1-24-10-4-2-3-5-19(24)20(26)23-16-8-11-25(12-9-16)14-15-6-7-17(21)18(22)13-15/h6-7,13,16,19H,2-5,8-12,14H2,1H3,(H,23,26)
• InChIKey: GXZUBYIBFCQJJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}-1-methylazepane-2-carboxamide
• IUPAC Traditional name: N-{1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}-1-methylazepane-2-carboxamide
• Synonyms: N-[1-(3,4-difluorobenzyl)piperidin-4-yl]-1-methylazepane-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.525156
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.694815
• LogD (pH = 7.4): 1.5726323
• Log P: 2.6284604
• Molar Refractivity: 99.7764 cm^3
• Polarizability: 38.23882 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.23
• LOG S: -3.77
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4