N-{[1-(3-cyclopentylpropyl)piperidin-3-yl]methyl}-4-fluorobenzamide

• ChemBase ID: 523181
• Molecular Formular: C21H31FN2O
• Molecular Mass: 346.4820432
• Monoisotopic Mass: 346.24204184
• SMILES: C(=O)(NCC1CN(CCCC2CCCC2)CCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCC1CCCN(C1)CCCC1CCCC1
• InChI: InChI=1S/C21H31FN2O/c22-20-11-9-19(10-12-20)21(25)23-15-18-8-4-14-24(16-18)13-3-7-17-5-1-2-6-17/h9-12,17-18H,1-8,13-16H2,(H,23,25)
• InChIKey: AYJQCQCOPGDUCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(3-cyclopentylpropyl)piperidin-3-yl]methyl}-4-fluorobenzamide
• IUPAC Traditional name: N-{[1-(3-cyclopentylpropyl)piperidin-3-yl]methyl}-4-fluorobenzamide
• Synonyms: N-{[1-(3-cyclopentylpropyl)-3-piperidinyl]methyl}-4-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.762906
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8130833
• LogD (pH = 7.4): 2.0923061
• Log P: 4.2001257
• Molar Refractivity: 100.8428 cm^3
• Polarizability: 38.658535 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.86
• LOG S: -5.28
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7