N-({1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl}methyl)cyclobutanecarboxamide

• ChemBase ID: 661869
• Molecular Formular: C17H23ClN2O
• Molecular Mass: 306.83032
• Monoisotopic Mass: 306.14989105
• SMILES: N1(Cc2cc(Cl)ccc2)CC(CNC(=O)C2CCC2)CC1
• Canonical SMILES: O=C(C1CCC1)NCC1CCN(C1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C17H23ClN2O/c18-16-6-1-3-13(9-16)11-20-8-7-14(12-20)10-19-17(21)15-4-2-5-15/h1,3,6,9,14-15H,2,4-5,7-8,10-12H2,(H,19,21)
• InChIKey: PDWZQBRURBWODS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl}methyl)cyclobutanecarboxamide
• IUPAC Traditional name: N-({1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl}methyl)cyclobutanecarboxamide
• Synonyms: N-{[1-(3-chlorobenzyl)pyrrolidin-3-yl]methyl}cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.163272
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.2115902
• LogD (pH = 7.4): 1.9856005
• Log P: 2.8306653
• Molar Refractivity: 86.3495 cm^3
• Polarizability: 33.71985 Å^3
• Polar Surface Area: 32.34 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: 2.34
• LOG S: -3.44
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5