N-{2-[(pyridin-3-yl)amino]ethyl}-4-(pyrrolidin-1-ylmethyl)benzamide

• ChemBase ID: 356960
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: C(=O)(c1ccc(CN2CCCC2)cc1)NCCNc1cnccc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCC1)NCCNc1cccnc1
• InChI: InChI=1S/C19H24N4O/c24-19(22-11-10-21-18-4-3-9-20-14-18)17-7-5-16(6-8-17)15-23-12-1-2-13-23/h3-9,14,21H,1-2,10-13,15H2,(H,22,24)
• InChIKey: OCKNDPKXCCRHHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(pyridin-3-yl)amino]ethyl}-4-(pyrrolidin-1-ylmethyl)benzamide
• IUPAC Traditional name: N-[2-(pyridin-3-ylamino)ethyl]-4-(pyrrolidin-1-ylmethyl)benzamide
• Synonyms: N-[2-(pyridin-3-ylamino)ethyl]-4-(pyrrolidin-1-ylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.918747
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0665522
• LogD (pH = 7.4): -0.24410123
• Log P: 1.451583
• Molar Refractivity: 98.2427 cm^3
• Polarizability: 36.682865 Å^3
• Polar Surface Area: 57.26 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: 0.25
• LOG S: -3.09
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 7