3-[(3R,4R)-4-cyclopropyl-4-hydroxy-3-methylpiperidin-1-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase ID: 833758
• Molecular Formular: C21H30N2O2
• Molecular Mass: 342.4751
• Monoisotopic Mass: 342.23072821
• SMILES: N1(C(=O)CCN2C[C@H]([C@](C3CC3)(CC2)O)C)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CCN1CC[C@@]([C@@H](C1)C)(O)C1CC1
• InChI: InChI=1S/C21H30N2O2/c1-16-14-22(13-10-21(16,25)19-6-7-19)11-9-20(24)23-12-8-17-4-2-3-5-18(17)15-23/h2-5,16,19,25H,6-15H2,1H3/t16-,21+/m1/s1
• InChIKey: YNHTXAVSPIIOAU-IERDGZPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3R,4R)-4-cyclopropyl-4-hydroxy-3-methylpiperidin-1-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC Traditional name: 3-[(3R,4R)-4-cyclopropyl-4-hydroxy-3-methylpiperidin-1-yl]-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
• Synonyms: (3R*,4R*)-4-cyclopropyl-1-[3-(3,4-dihydro-2(1H)-isoquinolinyl)-3-oxopropyl]-3-methyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.281143
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5343808
• LogD (pH = 7.4): -0.14815497
• Log P: 1.8116658
• Molar Refractivity: 100.2822 cm^3
• Polarizability: 39.116264 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.59
• LOG S: -3.91
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4