3,3,3-trifluoro-N-({1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl}methyl)propanamide

• ChemBase ID: 505806
• Molecular Formular: C16H21F3N2O2
• Molecular Mass: 330.3453496
• Monoisotopic Mass: 330.15551258
• SMILES: C(CC(=O)NCC1CN(Cc2cc(OC)ccc2)CC1)(F)(F)F
• Canonical SMILES: COc1cccc(c1)CN1CCC(C1)CNC(=O)CC(F)(F)F
• InChI: InChI=1S/C16H21F3N2O2/c1-23-14-4-2-3-12(7-14)10-21-6-5-13(11-21)9-20-15(22)8-16(17,18)19/h2-4,7,13H,5-6,8-11H2,1H3,(H,20,22)
• InChIKey: JVDKYHPBIZFUDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-N-({1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl}methyl)propanamide
• IUPAC Traditional name: 3,3,3-trifluoro-N-({1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl}methyl)propanamide
• Synonyms: 3,3,3-trifluoro-N-{[1-(3-methoxybenzyl)pyrrolidin-3-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.823176
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0932096
• LogD (pH = 7.4): 0.6210217
• Log P: 1.9095474
• Molar Refractivity: 81.5671 cm^3
• Polarizability: 30.687067 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.03
• LOG S: -3.34
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6