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

• ChemBase ID: 739923
• Molecular Formular: C21H30FN3O3
• Molecular Mass: 391.4796032
• Monoisotopic Mass: 391.22712006
• SMILES: C1(C(=O)N(CC2CCN(Cc3c(F)cccc3)CC2)CCOC)(CC1)C(=O)N
• Canonical SMILES: COCCN(C(=O)C1(CC1)C(=O)N)CC1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C21H30FN3O3/c1-28-13-12-25(20(27)21(8-9-21)19(23)26)14-16-6-10-24(11-7-16)15-17-4-2-3-5-18(17)22/h2-5,16H,6-15H2,1H3,(H2,23,26)
• InChIKey: LZOYFBGJNHOTCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.080729
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.044525
• LogD (pH = 7.4): 0.72205955
• Log P: 1.4452307
• Molar Refractivity: 105.8405 cm^3
• Polarizability: 40.815243 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.8
• LOG S: -1.51
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 8