1-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-2-(9-methyl-9H-carbazol-3-yl)ethan-1-one

• ChemBase ID: 430660
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: n1(c2c(c3c1cccc3)cc(CC(=O)N1C[C@H]([C@@H](CC1)N)O)cc2)C
• Canonical SMILES: N[C@@H]1CCN(C[C@H]1O)C(=O)Cc1ccc2c(c1)c1ccccc1n2C
• InChI: InChI=1S/C20H23N3O2/c1-22-17-5-3-2-4-14(17)15-10-13(6-7-18(15)22)11-20(25)23-9-8-16(21)19(24)12-23/h2-7,10,16,19,24H,8-9,11-12,21H2,1H3/t16-,19-/m1/s1
• InChIKey: AHUHCHDESSLNLT-VQIMIIECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-2-(9-methyl-9H-carbazol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-2-(9-methylcarbazol-3-yl)ethanone
• Synonyms: (3R*,4R*)-4-amino-1-[(9-methyl-9H-carbazol-3-yl)acetyl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2200365
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8648044
• LogD (pH = 7.4): -0.85652065
• Log P: 1.1136026
• Molar Refractivity: 97.771 cm^3
• Polarizability: 40.361584 Å^3
• Polar Surface Area: 71.49 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: 1.74
• LOG S: -4.26
• Polar Surface Area: 71.49 Å^2
• Rotatable Bonds: 2