1-[(4-chlorophenyl)methyl]piperidin-3-amine

• ChemBase ID: 707769
• Molecular Formular: C12H17ClN2
• Molecular Mass: 224.72978
• Monoisotopic Mass: 224.10802623
• SMILES: N1(Cc2ccc(Cl)cc2)CC(N)CCC1
• Canonical SMILES: NC1CCCN(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C12H17ClN2/c13-11-5-3-10(4-6-11)8-15-7-1-2-12(14)9-15/h3-6,12H,1-2,7-9,14H2
• InChIKey: RBIAOZNQZOGXTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]piperidin-3-amine
• IUPAC Traditional name: 1-[(4-chlorophenyl)methyl]piperidin-3-amine
• Synonyms: 1-(4-chlorobenzyl)-3-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.320426
• LogD (pH = 7.4): 4.1001054E-4
• Log P: 2.187268
• Molar Refractivity: 64.5665 cm^3
• Polarizability: 25.563103 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.06
• LOG S: -1.59
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2