2-{1-[1-(propan-2-yl)piperidin-4-yl]-4-(1-propylpiperidin-4-yl)piperazin-2-yl}ethan-1-ol

• ChemBase ID: 582488
• Molecular Formular: C22H44N4O
• Molecular Mass: 380.61096
• Monoisotopic Mass: 380.35151205
• SMILES: N1(C(CN(C2CCN(CC2)CCC)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)C1CCN(CC1)CCC
• InChI: InChI=1S/C22H44N4O/c1-4-10-23-11-5-20(6-12-23)25-15-16-26(22(18-25)9-17-27)21-7-13-24(14-8-21)19(2)3/h19-22,27H,4-18H2,1-3H3
• InChIKey: SPYAWIZXTAWUHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[1-(propan-2-yl)piperidin-4-yl]-4-(1-propylpiperidin-4-yl)piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-[1-(1-isopropylpiperidin-4-yl)-4-(1-propylpiperidin-4-yl)piperazin-2-yl]ethanol
• Synonyms: 2-[1-(1-isopropyl-4-piperidinyl)-4-(1-propyl-4-piperidinyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921745
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -7.142734
• LogD (pH = 7.4): -3.3844514
• Log P: 1.1732395
• Molar Refractivity: 116.2083 cm^3
• Polarizability: 45.809944 Å^3
• Polar Surface Area: 33.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.56
• LOG S: -0.16
• Polar Surface Area: 33.19 Å^2
• Rotatable Bonds: 4