1-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)cyclopropan-1-amine

• ChemBase ID: 503988
• Molecular Formular: C18H23F3N2O
• Molecular Mass: 340.3832296
• Monoisotopic Mass: 340.17624803
• SMILES: C1(C(=O)N2CC(CCc3cc(C(F)(F)F)ccc3)CCC2)(CC1)N
• Canonical SMILES: O=C(C1(N)CC1)N1CCCC(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H23F3N2O/c19-18(20,21)15-5-1-3-13(11-15)6-7-14-4-2-10-23(12-14)16(24)17(22)8-9-17/h1,3,5,11,14H,2,4,6-10,12,22H2
• InChIKey: KKHINCAFZICUNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)cyclopropan-1-amine
• IUPAC Traditional name: 1-(3-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidine-1-carbonyl)cyclopropan-1-amine
• Synonyms: 1-[(3-{2-[3-(trifluoromethyl)phenyl]ethyl}-1-piperidinyl)carbonyl]cyclopropanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.72230816
• LogD (pH = 7.4): 2.3823757
• Log P: 3.3027744
• Molar Refractivity: 86.7543 cm^3
• Polarizability: 32.804813 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.87
• LOG S: -4.13
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 5