N-({1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)-2-(pyridin-2-yl)acetamide

• ChemBase ID: 504038
• Molecular Formular: C21H27N3O
• Molecular Mass: 337.45858
• Monoisotopic Mass: 337.2154125
• SMILES: N1(Cc2cc(c(cc2)C)C)CC(CNC(=O)Cc2ncccc2)CC1
• Canonical SMILES: O=C(Cc1ccccn1)NCC1CCN(C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C21H27N3O/c1-16-6-7-18(11-17(16)2)14-24-10-8-19(15-24)13-23-21(25)12-20-5-3-4-9-22-20/h3-7,9,11,19H,8,10,12-15H2,1-2H3,(H,23,25)
• InChIKey: PLQIHZVTJMNVKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)-2-(pyridin-2-yl)acetamide
• IUPAC Traditional name: N-({1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)-2-(pyridin-2-yl)acetamide
• Synonyms: N-{[1-(3,4-dimethylbenzyl)pyrrolidin-3-yl]methyl}-2-pyridin-2-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.623003
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2594124
• LogD (pH = 7.4): 1.2919898
• Log P: 3.0316162
• Molar Refractivity: 101.8199 cm^3
• Polarizability: 39.303825 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.83
• LOG S: -1.92
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 6