1-[3-(piperidin-1-ylmethyl)phenoxy]-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol

• ChemBase ID: 843348
• Molecular Formular: C24H32N2O2
• Molecular Mass: 380.52308
• Monoisotopic Mass: 380.24637827
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1cc(CN2CCCCC2)ccc1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1cccc(c1)CN1CCCCC1
• InChI: InChI=1S/C24H32N2O2/c27-23(18-26-14-11-21-8-2-3-9-22(21)17-26)19-28-24-10-6-7-20(15-24)16-25-12-4-1-5-13-25/h2-3,6-10,15,23,27H,1,4-5,11-14,16-19H2
• InChIKey: SVIVRWZGPFZWJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(piperidin-1-ylmethyl)phenoxy]-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol
• IUPAC Traditional name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-2-ol
• Synonyms: 1-(3,4-dihydroisoquinolin-2(1H)-yl)-3-[3-(piperidin-1-ylmethyl)phenoxy]propan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07842
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9421102
• LogD (pH = 7.4): 1.4970433
• Log P: 3.7600086
• Molar Refractivity: 115.1097 cm^3
• Polarizability: 44.856503 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.43
• LOG S: -4.75
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 7