3-methoxy-N-{[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase ID: 791526
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: C(=O)(NCC1CN(Cc2ccncc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)NCC1CCN(C1)Cc1ccncc1
• InChI: InChI=1S/C19H23N3O2/c1-24-18-4-2-3-17(11-18)19(23)21-12-16-7-10-22(14-16)13-15-5-8-20-9-6-15/h2-6,8-9,11,16H,7,10,12-14H2,1H3,(H,21,23)
• InChIKey: YWLLHJNSQJVZAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-N-{[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC Traditional name: 3-methoxy-N-{[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl}benzamide
• Synonyms: 3-methoxy-N-{[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.605821
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.4109311
• LogD (pH = 7.4): 0.3389945
• Log P: 1.4810865
• Molar Refractivity: 94.5213 cm^3
• Polarizability: 36.21574 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.87
• LOG S: -1.02
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 6