1-[3-(2-phenylethyl)piperidine-1-carbonyl]cyclobutan-1-amine

• ChemBase ID: 682173
• Molecular Formular: C18H26N2O
• Molecular Mass: 286.41184
• Monoisotopic Mass: 286.20451346
• SMILES: N1(C(=O)C2(N)CCC2)CC(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(C1(N)CCC1)N1CCCC(C1)CCc1ccccc1
• InChI: InChI=1S/C18H26N2O/c19-18(11-5-12-18)17(21)20-13-4-8-16(14-20)10-9-15-6-2-1-3-7-15/h1-3,6-7,16H,4-5,8-14,19H2
• InChIKey: XZMFRDFUVZCKGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(2-phenylethyl)piperidine-1-carbonyl]cyclobutan-1-amine
• IUPAC Traditional name: 1-[3-(2-phenylethyl)piperidine-1-carbonyl]cyclobutan-1-amine
• Synonyms: (1-{[3-(2-phenylethyl)-1-piperidinyl]carbonyl}cyclobutyl)amine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 85.3816 cm^3
• Polarizability: 33.641594 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.15058097
• LogD (pH = 7.4): 1.7355442
• Log P: 2.8694947

供应商提供(Chembridge)

• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 1
• Log P: 2.87
• LOG S: -3.74