N-(3-chloro-4-fluorophenyl)-3-(1-{spiro[2.3]hexane-1-carbonyl}piperidin-4-yl)propanamide

• ChemBase ID: 602779
• Molecular Formular: C21H26ClFN2O2
• Molecular Mass: 392.8947432
• Monoisotopic Mass: 392.16668398
• SMILES: C1(C2(C1)CCC2)C(=O)N1CCC(CC1)CCC(=O)Nc1cc(c(cc1)F)Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC1CCN(CC1)C(=O)C1CC21CCC2
• InChI: InChI=1S/C21H26ClFN2O2/c22-17-12-15(3-4-18(17)23)24-19(26)5-2-14-6-10-25(11-7-14)20(27)16-13-21(16)8-1-9-21/h3-4,12,14,16H,1-2,5-11,13H2,(H,24,26)
• InChIKey: YNLJRPWGUIEAGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-fluorophenyl)-3-(1-{spiro[2.3]hexane-1-carbonyl}piperidin-4-yl)propanamide
• IUPAC Traditional name: N-(3-chloro-4-fluorophenyl)-3-(1-{spiro[2.3]hexane-1-carbonyl}piperidin-4-yl)propanamide
• Synonyms: N-(3-chloro-4-fluorophenyl)-3-[1-(spiro[2.3]hex-1-ylcarbonyl)-4-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.134459
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.652097
• LogD (pH = 7.4): 3.6520982
• Log P: 3.6520984
• Molar Refractivity: 104.3375 cm^3
• Polarizability: 39.77319 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.4
• LOG S: -6.48
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5