N-({1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl}methyl)-2-(methylamino)benzamide

• ChemBase ID: 389634
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(C(=O)NCC2CN(Cc3cc(O)ccc3)CC2)c(NC)cccc1
• Canonical SMILES: CNc1ccccc1C(=O)NCC1CCN(C1)Cc1cccc(c1)O
• InChI: InChI=1S/C20H25N3O2/c1-21-19-8-3-2-7-18(19)20(25)22-12-16-9-10-23(14-16)13-15-5-4-6-17(24)11-15/h2-8,11,16,21,24H,9-10,12-14H2,1H3,(H,22,25)
• InChIKey: FOLBDIARMWVFSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl}methyl)-2-(methylamino)benzamide
• IUPAC Traditional name: N-({1-[(3-hydroxyphenyl)methyl]pyrrolidin-3-yl}methyl)-2-(methylamino)benzamide
• Synonyms: N-{[1-(3-hydroxybenzyl)pyrrolidin-3-yl]methyl}-2-(methylamino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.478231
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.1630837
• LogD (pH = 7.4): 1.590341
• Log P: 2.4198384
• Molar Refractivity: 102.3897 cm^3
• Polarizability: 38.18603 Å^3
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.48
• LOG S: -3.21
• Polar Surface Area: 64.6 Å^2
• Rotatable Bonds: 6