methyl 1-{2-hydroxy-3-[3-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)phenoxy]propyl}piperidine-4-carboxylate

• ChemBase ID: 662307
• Molecular Formular: C26H34N2O4
• Molecular Mass: 438.55916
• Monoisotopic Mass: 438.25185758
• SMILES: N1(Cc2c(CC1)cccc2)Cc1cc(OCC(CN2CCC(C(=O)OC)CC2)O)ccc1
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1cccc(c1)CN1CCc2c(C1)cccc2)O
• InChI: InChI=1S/C26H34N2O4/c1-31-26(30)22-10-12-27(13-11-22)18-24(29)19-32-25-8-4-5-20(15-25)16-28-14-9-21-6-2-3-7-23(21)17-28/h2-8,15,22,24,29H,9-14,16-19H2,1H3
• InChIKey: AXWSOBNDQAILMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-{2-hydroxy-3-[3-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)phenoxy]propyl}piperidine-4-carboxylate
• IUPAC Traditional name: methyl 1-{3-[3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenoxy]-2-hydroxypropyl}piperidine-4-carboxylate
• Synonyms: methyl 1-{3-[3-(3,4-dihydro-2(1H)-isoquinolinylmethyl)phenoxy]-2-hydroxypropyl}-4-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.079075
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6136074
• LogD (pH = 7.4): 1.882599
• Log P: 3.1286473
• Molar Refractivity: 126.1187 cm^3
• Polarizability: 49.276665 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.15
• LOG S: -3.58
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 8