1-(pyrrolidin-1-yl)-N-(quinolin-2-ylmethyl)cyclopentane-1-carboxamide

• ChemBase ID: 379737
• Molecular Formular: C20H25N3O
• Molecular Mass: 323.432
• Monoisotopic Mass: 323.19976244
• SMILES: C1(C(=O)NCc2nc3c(cc2)cccc3)(N2CCCC2)CCCC1
• Canonical SMILES: O=C(C1(CCCC1)N1CCCC1)NCc1ccc2c(n1)cccc2
• InChI: InChI=1S/C20H25N3O/c24-19(20(11-3-4-12-20)23-13-5-6-14-23)21-15-17-10-9-16-7-1-2-8-18(16)22-17/h1-2,7-10H,3-6,11-15H2,(H,21,24)
• InChIKey: QHZOWINXHSBSHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrrolidin-1-yl)-N-(quinolin-2-ylmethyl)cyclopentane-1-carboxamide
• IUPAC Traditional name: 1-(pyrrolidin-1-yl)-N-(quinolin-2-ylmethyl)cyclopentane-1-carboxamide
• Synonyms: 1-pyrrolidin-1-yl-N-(quinolin-2-ylmethyl)cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.895724
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.0015914522
• LogD (pH = 7.4): 1.701592
• Log P: 3.0371323
• Molar Refractivity: 94.7973 cm^3
• Polarizability: 38.514576 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.32
• LOG S: -3.54
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 4