3-cyclopentaneamido-N-[4-(pyrrolidin-1-yl)butyl]benzamide

• ChemBase ID: 562288
• Molecular Formular: C21H31N3O2
• Molecular Mass: 357.48974
• Monoisotopic Mass: 357.24162725
• SMILES: C(=O)(Nc1cc(C(=O)NCCCCN2CCCC2)ccc1)C1CCCC1
• Canonical SMILES: O=C(c1cccc(c1)NC(=O)C1CCCC1)NCCCCN1CCCC1
• InChI: InChI=1S/C21H31N3O2/c25-20(22-12-3-4-13-24-14-5-6-15-24)18-10-7-11-19(16-18)23-21(26)17-8-1-2-9-17/h7,10-11,16-17H,1-6,8-9,12-15H2,(H,22,25)(H,23,26)
• InChIKey: MNDWCSQDZWJWIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopentaneamido-N-[4-(pyrrolidin-1-yl)butyl]benzamide
• IUPAC Traditional name: 3-cyclopentaneamido-N-[4-(pyrrolidin-1-yl)butyl]benzamide
• Synonyms: 3-[(cyclopentylcarbonyl)amino]-N-(4-pyrrolidin-1-ylbutyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.634155
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.48568058
• LogD (pH = 7.4): 0.5574095
• Log P: 2.9559705
• Molar Refractivity: 106.5674 cm^3
• Polarizability: 40.205444 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.83
• LOG S: -4.22
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 8