1-[3-({[3-(pyrrolidin-1-yl)propyl]amino}methyl)phenoxy]-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol

• ChemBase ID: 456180
• Molecular Formular: C26H37N3O2
• Molecular Mass: 423.59088
• Monoisotopic Mass: 423.28857744
• SMILES: N1(Cc2c(CC1)cccc2)CC(COc1cc(CNCCCN2CCCC2)ccc1)O
• Canonical SMILES: OC(CN1CCc2c(C1)cccc2)COc1cccc(c1)CNCCCN1CCCC1
• InChI: InChI=1S/C26H37N3O2/c30-25(20-29-16-11-23-8-1-2-9-24(23)19-29)21-31-26-10-5-7-22(17-26)18-27-12-6-15-28-13-3-4-14-28/h1-2,5,7-10,17,25,27,30H,3-4,6,11-16,18-21H2
• InChIKey: OZLOIJIYOKXSDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-({[3-(pyrrolidin-1-yl)propyl]amino}methyl)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-({[3-(pyrrolidin-1-yl)propyl]amino}methyl)phenoxy]propan-2-ol
• Synonyms: 1-(3,4-dihydro-2(1H)-isoquinolinyl)-3-[3-({[3-(1-pyrrolidinyl)propyl]amino}methyl)phenoxy]-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.078476
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -5.3702803
• LogD (pH = 7.4): -1.1809787
• Log P: 3.0109963
• Molar Refractivity: 128.0985 cm^3
• Polarizability: 50.070137 Å^3
• Polar Surface Area: 47.97 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.81
• LOG S: -2.69
• Polar Surface Area: 47.97 Å^2
• Rotatable Bonds: 11