3-{[1-(3-cyanopyridin-2-yl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase ID: 580486
• Molecular Formular: C18H18N4O
• Molecular Mass: 306.36172
• Monoisotopic Mass: 306.14806122
• SMILES: N1(c2c(C#N)cccn2)CC(Cc2cc(C(=O)N)ccc2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCC(C1)Cc1cccc(c1)C(=O)N
• InChI: InChI=1S/C18H18N4O/c19-11-16-5-2-7-21-18(16)22-8-6-14(12-22)9-13-3-1-4-15(10-13)17(20)23/h1-5,7,10,14H,6,8-9,12H2,(H2,20,23)
• InChIKey: IRBUCKFZLIOWNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(3-cyanopyridin-2-yl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC Traditional name: 3-{[1-(3-cyanopyridin-2-yl)pyrrolidin-3-yl]methyl}benzamide
• Synonyms: 3-{[1-(3-cyano-2-pyridinyl)-3-pyrrolidinyl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.607173
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5130293
• LogD (pH = 7.4): 2.5139425
• Log P: 2.5139542
• Molar Refractivity: 90.1518 cm^3
• Polarizability: 33.228817 Å^3
• Polar Surface Area: 83.01 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: 1.98
• LOG S: -3.39
• Polar Surface Area: 83.01 Å^2
• Rotatable Bonds: 4