N'1-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N'1-(oxolan-2-ylmethyl)cyclopropane-1,1-dicarboxamide

• ChemBase ID: 661583
• Molecular Formular: C23H32FN3O3
• Molecular Mass: 417.5168832
• Monoisotopic Mass: 417.24277012
• SMILES: C1(C(=O)N(CC2OCCC2)CC2CCN(Cc3c(F)cccc3)CC2)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)C(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C23H32FN3O3/c24-20-6-2-1-4-18(20)15-26-11-7-17(8-12-26)14-27(16-19-5-3-13-30-19)22(29)23(9-10-23)21(25)28/h1-2,4,6,17,19H,3,5,7-16H2,(H2,25,28)
• InChIKey: RAYHCMJAZWCGLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'1-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N'1-(oxolan-2-ylmethyl)cyclopropane-1,1-dicarboxamide
• IUPAC Traditional name: N'1-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methyl)-N'1-(oxolan-2-ylmethyl)cyclopropane-1,1-dicarboxamide
• Synonyms: N~1~-{[1-(2-fluorobenzyl)-4-piperidinyl]methyl}-N~1~-(tetrahydro-2-furanylmethyl)-1,1-cyclopropanedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.073053
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5789605
• LogD (pH = 7.4): 1.1876241
• Log P: 1.9107952
• Molar Refractivity: 113.0517 cm^3
• Polarizability: 43.765762 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.34
• LOG S: -2.06
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 8