4-{2-[1-(1-aminocyclopropanecarbonyl)piperidin-2-yl]ethyl}phenol

• ChemBase ID: 555137
• Molecular Formular: C17H24N2O2
• Molecular Mass: 288.38466
• Monoisotopic Mass: 288.18377802
• SMILES: C(=O)(N1C(CCc2ccc(cc2)O)CCCC1)C1(CC1)N
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)C1(N)CC1
• InChI: InChI=1S/C17H24N2O2/c18-17(10-11-17)16(21)19-12-2-1-3-14(19)7-4-13-5-8-15(20)9-6-13/h5-6,8-9,14,20H,1-4,7,10-12,18H2
• InChIKey: OGUDGPNIOYKDPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[1-(1-aminocyclopropanecarbonyl)piperidin-2-yl]ethyl}phenol
• IUPAC Traditional name: 4-{2-[1-(1-aminocyclopropanecarbonyl)piperidin-2-yl]ethyl}phenol
• Synonyms: 4-(2-{1-[(1-aminocyclopropyl)carbonyl]piperidin-2-yl}ethyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.530025
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3276462
• LogD (pH = 7.4): 1.3300877
• Log P: 2.062635
• Molar Refractivity: 82.6317 cm^3
• Polarizability: 32.464638 Å^3
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.79
• LOG S: -2.25
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 4