N-[4-(pyridin-2-yl)butyl]-2-(pyrrolidin-3-yl)benzamide

• ChemBase ID: 700369
• Molecular Formular: C20H25N3O
• Molecular Mass: 323.432
• Monoisotopic Mass: 323.19976244
• SMILES: c1(C(=O)NCCCCc2ncccc2)c(C2CNCC2)cccc1
• Canonical SMILES: O=C(c1ccccc1C1CCNC1)NCCCCc1ccccn1
• InChI: InChI=1S/C20H25N3O/c24-20(23-13-6-4-8-17-7-3-5-12-22-17)19-10-2-1-9-18(19)16-11-14-21-15-16/h1-3,5,7,9-10,12,16,21H,4,6,8,11,13-15H2,(H,23,24)
• InChIKey: GHONUVIWKIFIKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(pyridin-2-yl)butyl]-2-(pyrrolidin-3-yl)benzamide
• IUPAC Traditional name: N-[4-(pyridin-2-yl)butyl]-2-(pyrrolidin-3-yl)benzamide
• Synonyms: N-[4-(2-pyridinyl)butyl]-2-(3-pyrrolidinyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.182195
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2227806
• LogD (pH = 7.4): -0.53286153
• Log P: 2.3445272
• Molar Refractivity: 96.765 cm^3
• Polarizability: 37.240635 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.9
• LOG S: -1.88
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 7