N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)propanamide

• ChemBase ID: 515553
• Molecular Formular: C23H34F3N3O
• Molecular Mass: 425.5307696
• Monoisotopic Mass: 425.26539738
• SMILES: C(c1cc(CN2CCC(CCC(=O)NCC3N(CCC3)CC)CC2)ccc1)(F)(F)F
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H34F3N3O/c1-2-29-12-4-7-21(29)16-27-22(30)9-8-18-10-13-28(14-11-18)17-19-5-3-6-20(15-19)23(24,25)26/h3,5-6,15,18,21H,2,4,7-14,16-17H2,1H3,(H,27,30)
• InChIKey: DZOLDJYSJACEEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)propanamide
• IUPAC Traditional name: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-(1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)propanamide
• Synonyms: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-{1-[3-(trifluoromethyl)benzyl]-4-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.023714
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9070911
• LogD (pH = 7.4): 1.5242726
• Log P: 3.7565224
• Molar Refractivity: 114.8302 cm^3
• Polarizability: 43.54606 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.58
• LOG S: -4.16
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 7