4-[butyl({[1-(propan-2-yl)piperidin-3-yl]methyl})amino]butan-1-ol

• ChemBase ID: 776468
• Molecular Formular: C17H36N2O
• Molecular Mass: 284.48054
• Monoisotopic Mass: 284.28276378
• SMILES: N1(CC(CN(CCCC)CCCCO)CCC1)C(C)C
• Canonical SMILES: OCCCCN(CC1CCCN(C1)C(C)C)CCCC
• InChI: InChI=1S/C17H36N2O/c1-4-5-10-18(11-6-7-13-20)14-17-9-8-12-19(15-17)16(2)3/h16-17,20H,4-15H2,1-3H3
• InChIKey: QHAUDDBHXNALJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[butyl({[1-(propan-2-yl)piperidin-3-yl]methyl})amino]butan-1-ol
• IUPAC Traditional name: 4-{butyl[(1-isopropylpiperidin-3-yl)methyl]amino}butan-1-ol
• Synonyms: 4-{butyl[(1-isopropyl-3-piperidinyl)methyl]amino}-1-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.9725685
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.370225
• LogD (pH = 7.4): -1.2667428
• Log P: 2.7036355
• Molar Refractivity: 89.0017 cm^3
• Polarizability: 35.01015 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.55
• LOG S: -2.44
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 10