{1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol

• ChemBase ID: 817343
• Molecular Formular: C23H34N2O
• Molecular Mass: 354.52886
• Monoisotopic Mass: 354.26711372
• SMILES: N1(C2CCN(c3cc4c(cc3)CCC4)CC2)CC(CC=C)(CO)CCC1
• Canonical SMILES: C=CCC1(CO)CCCN(C1)C1CCN(CC1)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C23H34N2O/c1-2-11-23(18-26)12-4-13-25(17-23)21-9-14-24(15-10-21)22-8-7-19-5-3-6-20(19)16-22/h2,7-8,16,21,26H,1,3-6,9-15,17-18H2
• InChIKey: VGMNHFXDRMXZAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• IUPAC Traditional name: {1-[1-(2,3-dihydro-1H-inden-5-yl)piperidin-4-yl]-3-(prop-2-en-1-yl)piperidin-3-yl}methanol
• Synonyms: [3-allyl-1'-(2,3-dihydro-1H-inden-5-yl)-1,4'-bipiperidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.061501
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5457085
• LogD (pH = 7.4): 1.5726643
• Log P: 4.0134993
• Molar Refractivity: 110.8514 cm^3
• Polarizability: 42.366737 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.49
• LOG S: -4.61
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 5