N-{2-[2-(propan-2-yloxy)phenyl]ethyl}piperidin-3-amine

• ChemBase ID: 586248
• Molecular Formular: C16H26N2O
• Molecular Mass: 262.39044
• Monoisotopic Mass: 262.20451346
• SMILES: c1(OC(C)C)c(CCNC2CNCCC2)cccc1
• Canonical SMILES: CC(Oc1ccccc1CCNC1CCCNC1)C
• InChI: InChI=1S/C16H26N2O/c1-13(2)19-16-8-4-3-6-14(16)9-11-18-15-7-5-10-17-12-15/h3-4,6,8,13,15,17-18H,5,7,9-12H2,1-2H3
• InChIKey: WZDIBWMEJADIDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2-(propan-2-yloxy)phenyl]ethyl}piperidin-3-amine
• IUPAC Traditional name: N-[2-(2-isopropoxyphenyl)ethyl]piperidin-3-amine
• Synonyms: N-[2-(2-isopropoxyphenyl)ethyl]piperidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0398116
• LogD (pH = 7.4): 0.13071488
• Log P: 2.5371287
• Molar Refractivity: 79.6272 cm^3
• Polarizability: 31.69593 Å^3
• Polar Surface Area: 33.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.47
• LOG S: -2.22
• Polar Surface Area: 33.29 Å^2
• Rotatable Bonds: 6