(3R,4R)-4-amino-1-[3-(2,3-dihydro-1H-isoindol-2-yl)benzoyl]piperidin-3-ol

• ChemBase ID: 698160
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: N1(C(=O)c2cc(N3Cc4c(C3)cccc4)ccc2)C[C@H]([C@@H](CC1)N)O
• Canonical SMILES: N[C@@H]1CCN(C[C@H]1O)C(=O)c1cccc(c1)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H23N3O2/c21-18-8-9-22(13-19(18)24)20(25)14-6-3-7-17(10-14)23-11-15-4-1-2-5-16(15)12-23/h1-7,10,18-19,24H,8-9,11-13,21H2/t18-,19-/m1/s1
• InChIKey: QSCDZDRHEORDBA-RTBURBONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-amino-1-[3-(2,3-dihydro-1H-isoindol-2-yl)benzoyl]piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-amino-1-[3-(1,3-dihydroisoindol-2-yl)benzoyl]piperidin-3-ol
• Synonyms: (3R*,4R*)-4-amino-1-[3-(1,3-dihydro-2H-isoindol-2-yl)benzoyl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.219435
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6025435
• LogD (pH = 7.4): -0.5942471
• Log P: 1.3758656
• Molar Refractivity: 99.0045 cm^3
• Polarizability: 37.463963 Å^3
• Polar Surface Area: 69.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.05
• LOG S: -3.01
• Polar Surface Area: 69.8 Å^2
• Rotatable Bonds: 2