2-{4-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-1-(propan-2-yl)piperazin-2-yl}ethan-1-ol

• ChemBase ID: 628707
• Molecular Formular: C23H37N3O
• Molecular Mass: 371.55938
• Monoisotopic Mass: 371.29366282
• SMILES: N1(C(CN(C2CCN(c3cc4c(cc3)CCC4)CC2)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C(C)C)C1CCN(CC1)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C23H37N3O/c1-18(2)26-14-13-25(17-23(26)10-15-27)21-8-11-24(12-9-21)22-7-6-19-4-3-5-20(19)16-22/h6-7,16,18,21,23,27H,3-5,8-15,17H2,1-2H3
• InChIKey: CDMMRHXWIHNPHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-1-(propan-2-yl)piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-1-isopropylpiperazin-2-yl}ethanol
• Synonyms: 2-{4-[1-(2,3-dihydro-1H-inden-5-yl)-4-piperidinyl]-1-isopropyl-2-piperazinyl}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921745
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.20399396
• LogD (pH = 7.4): 1.4060333
• Log P: 3.1659088
• Molar Refractivity: 114.8643 cm^3
• Polarizability: 44.12619 Å^3
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.81
• LOG S: -3.28
• Polar Surface Area: 29.95 Å^2
• Rotatable Bonds: 4