1-[(3S,5R)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-1-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one

• ChemBase ID: 589430
• Molecular Formular: C22H35N3O3
• Molecular Mass: 389.5316
• Monoisotopic Mass: 389.267842
• SMILES: N1(C(=O)CN2Cc3c(CC2)cccc3)C[C@H](C[C@@H](C1)CO)CN(CCOC)C
• Canonical SMILES: COCCN(C[C@H]1C[C@H](CO)CN(C1)C(=O)CN1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C22H35N3O3/c1-23(9-10-28-2)12-18-11-19(17-26)14-25(13-18)22(27)16-24-8-7-20-5-3-4-6-21(20)15-24/h3-6,18-19,26H,7-17H2,1-2H3/t18-,19+/m1/s1
• InChIKey: OBAOFFKCZPIBLJ-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,5R)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-1-yl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
• IUPAC Traditional name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3S,5R)-3-(hydroxymethyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-1-yl]ethanone
• Synonyms: ((3S*,5R*)-1-(3,4-dihydroisoquinolin-2(1H)-ylacetyl)-5-{[(2-methoxyethyl)(methyl)amino]methyl}piperidin-3-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.430075
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.413306
• LogD (pH = 7.4): -1.4696856
• Log P: 0.5247629
• Molar Refractivity: 113.1258 cm^3
• Polarizability: 43.82713 Å^3
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.4
• LOG S: -2.64
• Polar Surface Area: 56.25 Å^2
• Rotatable Bonds: 8